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

C30H29N5O4S — CID 162672568

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

N-[(1S)-5-[(2-hydroxy-3-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide (PubChem CID 162672568) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[(1S)-5-[(2-hydroxy-3-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-5-[(2-hydroxy-3-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 162672568
• Molecular Formula: C30H29N5O4S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.19
• IUPAC Name: N-[(1S)-5-[(2-hydroxy-3-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
• SMILES: COc1cccc(C(=O)NCCCC[C@H](NC(=O)c2cncs2)c2ncc(-c3ccc4ccccc4c3)[nH]2)c1O
• InChI: InChI=1S/C30H29N5O4S/c1-39-25-11-6-9-22(27(25)36)29(37)32-14-5-4-10-23(35-30(38)26-17-31-18-40-26)28-33-16-24(34-28)21-13-12-19-7-2-3-8-20(19)15-21/h2-3,6-9,11-13,15-18,23,36H,4-5,10,14H2,1H3,(H,32,37)(H,33,34)(H,35,38)/t23-/m0/s1
• InChIKey: STDQPWUOWNTNSH-QHCPKHFHSA-N
• XLogP: 5.47
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-hydroxy-3-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(1S)-5-[(2-hydroxy-3-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide (CID 162672568) is N-[(1S)-5-[(2-hydroxy-3-methoxybenzoyl)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-hydroxy-3-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(1S)-5-[(2-hydroxy-3-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide is COc1cccc(C(=O)NCCCC[C@H](NC(=O)c2cncs2)c2ncc(-c3ccc4ccccc4c3)[nH]2)c1O.

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

The InChIKey is STDQPWUOWNTNSH-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H29N5O4S/c1-39-25-11-6-9-22(27(25)36)29(37)32-14-5-4-10-23(35-30(38)26-17-31-18-40-26)28-33-16-24(34-28)21-13-12-19-7-2-3-8-20(19)15-21/h2-3,6-9,11-13,15-18,23,36H,4-5,10,14H2,1H3,(H,32,37)(H,33,34)(H,35,38)/t23-/m0/s1.

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

N-[(1S)-5-[(2-hydroxy-3-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide has a molecular weight of 555.66 g/mol, XLogP of 5.47, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-5-[(2-hydroxy-3-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162672568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).