N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1-methylazetidine-3-carboxamide

C31H36N6O3S — CID 164787864

About N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1-methylazetidine-3-carboxamide

N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1-methylazetidine-3-carboxamide (PubChem CID 164787864) has the molecular formula C31H36N6O3S and a molecular weight of 572.74 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1-methylazetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1-methylazetidine-3-carboxamide
• PubChem CID: 164787864
• Molecular Formula: C31H36N6O3S
• Molecular Weight: 572.74 g/mol
• Exact Mass: 572.26
• IUPAC Name: N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1-methylazetidine-3-carboxamide
• SMILES: COc1nc2ccccc2cc1-c1cnc([C@H](CCCCNC(=O)c2ccccc2SC)NC(=O)C2CN(C)C2)[nH]1
• InChI: InChI=1S/C31H36N6O3S/c1-37-18-21(19-37)29(38)35-25(13-8-9-15-32-30(39)22-11-5-7-14-27(22)41-3)28-33-17-26(34-28)23-16-20-10-4-6-12-24(20)36-31(23)40-2/h4-7,10-12,14,16-17,21,25H,8-9,13,15,18-19H2,1-3H3,(H,32,39)(H,33,34)(H,35,38)/t25-/m0/s1
• InChIKey: COWXAVAXATXSRX-VWLOTQADSA-N
• XLogP: 4.67
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.74
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1-methylazetidine-3-carboxamide?

The IUPAC name of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1-methylazetidine-3-carboxamide (CID 164787864) is N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1-methylazetidine-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1-methylazetidine-3-carboxamide?

The canonical SMILES for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1-methylazetidine-3-carboxamide is COc1nc2ccccc2cc1-c1cnc([C@H](CCCCNC(=O)c2ccccc2SC)NC(=O)C2CN(C)C2)[nH]1.

What is the InChIKey of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1-methylazetidine-3-carboxamide?

The InChIKey is COWXAVAXATXSRX-VWLOTQADSA-N. The full InChI is InChI=1S/C31H36N6O3S/c1-37-18-21(19-37)29(38)35-25(13-8-9-15-32-30(39)22-11-5-7-14-27(22)41-3)28-33-17-26(34-28)23-16-20-10-4-6-12-24(20)36-31(23)40-2/h4-7,10-12,14,16-17,21,25H,8-9,13,15,18-19H2,1-3H3,(H,32,39)(H,33,34)(H,35,38)/t25-/m0/s1.

What are the key properties of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1-methylazetidine-3-carboxamide?

N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1-methylazetidine-3-carboxamide has a molecular weight of 572.74 g/mol, XLogP of 4.67, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1-methylazetidine-3-carboxamide is sourced from PubChem (CID 164787864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).