(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide

C29H28N4O5S — CID 87907252

About (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide

(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide (PubChem CID 87907252) has the molecular formula C29H28N4O5S and a molecular weight of 544.63 g/mol. Its IUPAC name is (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
• PubChem CID: 87907252
• Molecular Formula: C29H28N4O5S
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.18
• IUPAC Name: (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
• SMILES: Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)c4cccs4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
• InChI: InChI=1S/C29H28N4O5S/c1-18-15-20(22-5-2-3-6-24(22)30-18)17-38-21-10-8-19(9-11-21)27(34)31-25-16-33(13-12-23(25)28(35)32-37)29(36)26-7-4-14-39-26/h2-11,14-15,23,25,37H,12-13,16-17H2,1H3,(H,31,34)(H,32,35)/t23-,25+/m0/s1
• InChIKey: SPERGQJTKGZKNM-UKILVPOCSA-N
• XLogP: 3.95
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide?

The IUPAC name of (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide (CID 87907252) is (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide.

What is the SMILES notation for (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide?

The canonical SMILES for (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide is Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)c4cccs4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1.

What is the InChIKey of (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide?

The InChIKey is SPERGQJTKGZKNM-UKILVPOCSA-N. The full InChI is InChI=1S/C29H28N4O5S/c1-18-15-20(22-5-2-3-6-24(22)30-18)17-38-21-10-8-19(9-11-21)27(34)31-25-16-33(13-12-23(25)28(35)32-37)29(36)26-7-4-14-39-26/h2-11,14-15,23,25,37H,12-13,16-17H2,1H3,(H,31,34)(H,32,35)/t23-,25+/m0/s1.

What are the key properties of (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide?

(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide has a molecular weight of 544.63 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 87907252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).