3-(2,5-Difluoro-4-methyl-benzyloxy)-5-{3-[4-(2-hydroxymethyl-pyrrolidin-1-yl)-butyl]-ureido}-isothiazole-4-carboxylic Acid Amide

HCID 9848705

Basic information

Standard SMILES
Cc1cc(F)c(COc2nsc(NC(=O)NCCCCN3CCCC3CO)c2C(N)=O)cc1F
InChIKey
WKCLDWBEDQOPTO-UHFFFAOYSA-N
Molecular formula
C22H29F2N5O4S
Average molar mass
497.6 g/mol

Names & identifiers

Preferred name
3-(2,5-Difluoro-4-methyl-benzyloxy)-5-{3-[4-(2-hydroxymethyl-pyrrolidin-1-yl)-butyl]-ureido}-isothiazole-4-carboxylic Acid Amide
IUPAC
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide

Names & synonyms

SCHEMBL377857WKCLDWBEDQOPTO-UHFFFAOYSA-N3-(2,5-Difluoro-4-methyl-benzyloxy)-5-{3-[4-(2-hydroxymethyl-pyrrolidin-1-yl)-butyl] -ureido}-isothiazole-4-carboxylic acid amide3-(2,5-Difluoro-4-methyl-benzyloxy)-5-{3-[4-(2-hydroxymethyl-pyrrolidin-1-yl)-butyl]-ureido}-isothiazole-4-carboxylic Acid Amide

Database identifiers

PubChem CID
9848705

Properties

Computed structural properties

XLogP
2.7
Topological polar surface area
158 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
9
Rotatable bonds
11
Heavy atoms
34

Related reactions

3 records

Compound notes

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