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

C30H30N6O3S2 — CID 162647804

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

N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1,3-thiazole-5-carboxamide (PubChem CID 162647804) has the molecular formula C30H30N6O3S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 162647804
• Molecular Formula: C30H30N6O3S2
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.18
• IUPAC Name: N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1,3-thiazole-5-carboxamide
• SMILES: COc1nc2ccccc2cc1-c1cnc([C@H](CCCCNC(=O)c2ccccc2SC)NC(=O)c2cncs2)[nH]1
• InChI: InChI=1S/C30H30N6O3S2/c1-39-30-21(15-19-9-3-5-11-22(19)36-30)24-16-33-27(34-24)23(35-29(38)26-17-31-18-41-26)12-7-8-14-32-28(37)20-10-4-6-13-25(20)40-2/h3-6,9-11,13,15-18,23H,7-8,12,14H2,1-2H3,(H,32,37)(H,33,34)(H,35,38)/t23-/m0/s1
• InChIKey: PDHUHMPWDWKFCL-QHCPKHFHSA-N
• XLogP: 5.88
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1,3-thiazole-5-carboxamide (CID 162647804) is N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1,3-thiazole-5-carboxamide is COc1nc2ccccc2cc1-c1cnc([C@H](CCCCNC(=O)c2ccccc2SC)NC(=O)c2cncs2)[nH]1.

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

The InChIKey is PDHUHMPWDWKFCL-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H30N6O3S2/c1-39-30-21(15-19-9-3-5-11-22(19)36-30)24-16-33-27(34-24)23(35-29(38)26-17-31-18-41-26)12-7-8-14-32-28(37)20-10-4-6-13-25(20)40-2/h3-6,9-11,13,15-18,23H,7-8,12,14H2,1-2H3,(H,32,37)(H,33,34)(H,35,38)/t23-/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]-1,3-thiazole-5-carboxamide?

N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1,3-thiazole-5-carboxamide has a molecular weight of 586.74 g/mol, XLogP of 5.88, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162647804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).