Basic information
- Standard SMILES
CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C)(C(=O)O)CC4)nc3)cc(NC(=O)c3ncccn3)c2s1- InChIKey
LQPRFUISPJLHIA-UHFFFAOYSA-N- Molecular formula
- C26H27N9O4S
- Average molar mass
- 561.6 g/mol
- Monoisotopic mass
- 561.19067155
Names & identifiers
- Preferred name
- 1-[5-[2-(Ethylcarbamoylamino)-7-(pyrimidine-2-carbonylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methyl-piperidine-4-carboxylic acid
- IUPAC
- 1-[5-[2-(ethylcarbamoylamino)-7-(pyrimidine-2-carbonylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
Names & synonyms
SCHEMBL1282297LQPRFUISPJLHIA-UHFFFAOYSA-N1-[5-[2-(Ethylcarbamoylamino)-7-(pyrimidine-2-carbonylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methyl-piperidine-4-carboxylic acid
Database identifiers
- PubChem CID
- 56953403
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 203 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 7
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 907
Related reactions
1 records
Compound notes
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