1-[5-(5-Chloro-thiophen-2-yl)-isoxazol-3-ylmethyl]-2-(1-isopropyl-piperidin-4-ylcarbamoyl)-1H-benzoimidazole-4-carboxylic acid

HCID 11237840

Notes Reactions

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Basic information

Standard SMILES: CC(C)N1CCC(NC(=O)c2nc3c(C(=O)O)cccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: OKUVXXZKJBEARR-UHFFFAOYSA-N
Molecular formula: C25H26ClN5O4S
Average molar mass: 528 g/mol

Names & identifiers

Preferred name: 1-[5-(5-Chloro-thiophen-2-yl)-isoxazol-3-ylmethyl]-2-(1-isopropyl-piperidin-4-ylcarbamoyl)-1H-benzoimidazole-4-carboxylic acid
IUPAC: 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylic acid

Names & synonyms

SCHEMBL1379493OKUVXXZKJBEARR-UHFFFAOYSA-N1-[5-(5-Chloro-thiophen-2-yl)-isoxazol-3-ylmethyl]-2-(1-isopropyl-piperidin-4-ylcarbamoyl)-1H-benzoimidazole-4-carboxylic acid

Database identifiers

PubChem CID: 11237840

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 142 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 7
Heavy atoms: 36
Formal charge: 0
Complexity: 800

Related reactions

8 records

New reaction record

HRID 18548As reactantuspto-grants-2010_06

HRID 18550As reactantuspto-grants-2010_06

HRID 18562As reactantuspto-grants-2010_06

HRID 18572As reactantuspto-grants-2010_06

HRID 679896As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 696240As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1571700As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 2325471As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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