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

C30H29N5O3S2 — CID 162657535

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

N-[(1S)-5-[(2-methylsulfinylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide (PubChem CID 162657535) has the molecular formula C30H29N5O3S2 and a molecular weight of 571.73 g/mol. Its IUPAC name is N-[(1S)-5-[(2-methylsulfinylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-5-[(2-methylsulfinylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 162657535
• Molecular Formula: C30H29N5O3S2
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.17
• IUPAC Name: N-[(1S)-5-[(2-methylsulfinylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
• SMILES: CS(=O)c1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
• InChI: InChI=1S/C30H29N5O3S2/c1-40(38)27-12-5-4-10-23(27)29(36)32-15-7-6-11-24(35-30(37)26-18-31-19-39-26)28-33-17-25(34-28)22-14-13-20-8-2-3-9-21(20)16-22/h2-5,8-10,12-14,16-19,24H,6-7,11,15H2,1H3,(H,32,36)(H,33,34)(H,35,37)/t24-,40?/m0/s1
• InChIKey: JTNKTSPKIQWYKH-NKKYMYNVSA-N
• XLogP: 5.50
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-5-[(2-methylsulfinylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide (CID 162657535) is N-[(1S)-5-[(2-methylsulfinylbenzoyl)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-methylsulfinylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(1S)-5-[(2-methylsulfinylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide is CS(=O)c1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1.

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

The InChIKey is JTNKTSPKIQWYKH-NKKYMYNVSA-N. The full InChI is InChI=1S/C30H29N5O3S2/c1-40(38)27-12-5-4-10-23(27)29(36)32-15-7-6-11-24(35-30(37)26-18-31-19-39-26)28-33-17-25(34-28)22-14-13-20-8-2-3-9-21(20)16-22/h2-5,8-10,12-14,16-19,24H,6-7,11,15H2,1H3,(H,32,36)(H,33,34)(H,35,37)/t24-,40?/m0/s1.

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

N-[(1S)-5-[(2-methylsulfinylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide has a molecular weight of 571.73 g/mol, XLogP of 5.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-5-[(2-methylsulfinylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162657535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).