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

C30H30N6O2S — CID 164787838

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

N-[(1S)-5-[(2-amino-3-methylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide (PubChem CID 164787838) has the molecular formula C30H30N6O2S and a molecular weight of 538.68 g/mol. Its IUPAC name is N-[(1S)-5-[(2-amino-3-methylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-5-[(2-amino-3-methylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 164787838
• Molecular Formula: C30H30N6O2S
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.22
• IUPAC Name: N-[(1S)-5-[(2-amino-3-methylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1cccc(C(=O)NCCCC[C@H](NC(=O)c2cncs2)c2ncc(-c3ccc4ccccc4c3)[nH]2)c1N
• InChI: InChI=1S/C30H30N6O2S/c1-19-7-6-10-23(27(19)31)29(37)33-14-5-4-11-24(36-30(38)26-17-32-18-39-26)28-34-16-25(35-28)22-13-12-20-8-2-3-9-21(20)15-22/h2-3,6-10,12-13,15-18,24H,4-5,11,14,31H2,1H3,(H,33,37)(H,34,35)(H,36,38)/t24-/m0/s1
• InChIKey: DPYYZEQCGZZONE-DEOSSOPVSA-N
• XLogP: 5.65
• TPSA: 125.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-5-[(2-amino-3-methylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide (CID 164787838) is N-[(1S)-5-[(2-amino-3-methylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-[(1S)-5-[(2-amino-3-methylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide is Cc1cccc(C(=O)NCCCC[C@H](NC(=O)c2cncs2)c2ncc(-c3ccc4ccccc4c3)[nH]2)c1N.

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

The InChIKey is DPYYZEQCGZZONE-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H30N6O2S/c1-19-7-6-10-23(27(19)31)29(37)33-14-5-4-11-24(36-30(38)26-17-32-18-39-26)28-34-16-25(35-28)22-13-12-20-8-2-3-9-21(20)15-22/h2-3,6-10,12-13,15-18,24H,4-5,11,14,31H2,1H3,(H,33,37)(H,34,35)(H,36,38)/t24-/m0/s1.

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

N-[(1S)-5-[(2-amino-3-methylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide has a molecular weight of 538.68 g/mol, XLogP of 5.65, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-5-[(2-amino-3-methylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164787838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).