N-[(1S)-7-(2-chlorophenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide

C30H27ClN4O2S — CID 164988102

About N-[(1S)-7-(2-chlorophenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide

N-[(1S)-7-(2-chlorophenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (PubChem CID 164988102) has the molecular formula C30H27ClN4O2S and a molecular weight of 543.09 g/mol. Its IUPAC name is N-[(1S)-7-(2-chlorophenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-7-(2-chlorophenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 164988102
• Molecular Formula: C30H27ClN4O2S
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.15
• IUPAC Name: N-[(1S)-7-(2-chlorophenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
• SMILES: O=C(N[C@@H](CCCCCC(=O)c1ccccc1Cl)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
• InChI: InChI=1S/C30H27ClN4O2S/c31-24-11-7-6-10-23(24)27(36)13-3-1-2-12-25(35-30(37)28-18-32-19-38-28)29-33-17-26(34-29)22-15-14-20-8-4-5-9-21(20)16-22/h4-11,14-19,25H,1-3,12-13H2,(H,33,34)(H,35,37)/t25-/m0/s1
• InChIKey: XHSPFCHKWSAANK-VWLOTQADSA-N
• XLogP: 7.64
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-(2-chlorophenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(1S)-7-(2-chlorophenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (CID 164988102) is N-[(1S)-7-(2-chlorophenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-[(1S)-7-(2-chlorophenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is O=C(N[C@@H](CCCCCC(=O)c1ccccc1Cl)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1.

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

The InChIKey is XHSPFCHKWSAANK-VWLOTQADSA-N. The full InChI is InChI=1S/C30H27ClN4O2S/c31-24-11-7-6-10-23(24)27(36)13-3-1-2-12-25(35-30(37)28-18-32-19-38-28)29-33-17-26(34-29)22-15-14-20-8-4-5-9-21(20)16-22/h4-11,14-19,25H,1-3,12-13H2,(H,33,34)(H,35,37)/t25-/m0/s1.

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

N-[(1S)-7-(2-chlorophenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 543.09 g/mol, XLogP of 7.64, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-7-(2-chlorophenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164988102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).