N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide

C30H31N7O3S — CID 118453290

About N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide

N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide (PubChem CID 118453290) has the molecular formula C30H31N7O3S and a molecular weight of 569.69 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 118453290
• Molecular Formula: C30H31N7O3S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.22
• IUPAC Name: N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
• SMILES: CNC(=O)CCCCC[C@H](NC(=O)c1csc(-c2cccnc2)n1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
• InChI: InChI=1S/C30H31N7O3S/c1-31-26(38)13-5-3-4-12-23(35-28(39)25-18-41-30(37-25)20-10-8-14-32-16-20)27-33-17-24(34-27)21-15-19-9-6-7-11-22(19)36-29(21)40-2/h6-11,14-18,23H,3-5,12-13H2,1-2H3,(H,31,38)(H,33,34)(H,35,39)/t23-/m0/s1
• InChIKey: NIVZLVHOIMJDMT-QHCPKHFHSA-N
• XLogP: 5.32
• TPSA: 134.78 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	569.69
LogP ≤ 5	5.32
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]-7-(methylamino)-7-oxoheptyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide (CID 118453290) is N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide is CNC(=O)CCCCC[C@H](NC(=O)c1csc(-c2cccnc2)n1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1.

What is the InChIKey of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?

The InChIKey is NIVZLVHOIMJDMT-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H31N7O3S/c1-31-26(38)13-5-3-4-12-23(35-28(39)25-18-41-30(37-25)20-10-8-14-32-16-20)27-33-17-24(34-27)21-15-19-9-6-7-11-22(19)36-29(21)40-2/h6-11,14-18,23H,3-5,12-13H2,1-2H3,(H,31,38)(H,33,34)(H,35,39)/t23-/m0/s1.

What are the key properties of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?

N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide has a molecular weight of 569.69 g/mol, XLogP of 5.32, 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]-7-(methylamino)-7-oxoheptyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118453290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).