5-chloro-N-[(1R,2S,4S)-4-(2-morpholin-4-ylethoxymethyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide

C29H33ClN4O5S — CID 69438315

About 5-chloro-N-[(1R,2S,4S)-4-(2-morpholin-4-ylethoxymethyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide

5-chloro-N-[(1R,2S,4S)-4-(2-morpholin-4-ylethoxymethyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide (PubChem CID 69438315) has the molecular formula C29H33ClN4O5S and a molecular weight of 585.13 g/mol. Its IUPAC name is 5-chloro-N-[(1R,2S,4S)-4-(2-morpholin-4-ylethoxymethyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(1R,2S,4S)-4-(2-morpholin-4-ylethoxymethyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide
• PubChem CID: 69438315
• Molecular Formula: C29H33ClN4O5S
• Molecular Weight: 585.13 g/mol
• Exact Mass: 584.19
• IUPAC Name: 5-chloro-N-[(1R,2S,4S)-4-(2-morpholin-4-ylethoxymethyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide
• SMILES: O=C(N[C@H]1C[C@H](COCCN2CCOCC2)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
• InChI: InChI=1S/C29H33ClN4O5S/c30-26-9-8-25(40-26)29(37)32-24-18-20(19-39-16-13-33-11-14-38-15-12-33)17-23(24)31-28(36)21-4-6-22(7-5-21)34-10-2-1-3-27(34)35/h1-10,20,23-24H,11-19H2,(H,31,36)(H,32,37)/t20-,23-,24+/m0/s1
• InChIKey: YOANJQCKODZGTJ-NKKJXINNSA-N
• XLogP: 3.21
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.13
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1R,2S,4S)-4-(2-morpholin-4-ylethoxymethyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(1R,2S,4S)-4-(2-morpholin-4-ylethoxymethyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide (CID 69438315) is 5-chloro-N-[(1R,2S,4S)-4-(2-morpholin-4-ylethoxymethyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(1R,2S,4S)-4-(2-morpholin-4-ylethoxymethyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(1R,2S,4S)-4-(2-morpholin-4-ylethoxymethyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide is O=C(N[C@H]1C[C@H](COCCN2CCOCC2)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1.

What is the InChIKey of 5-chloro-N-[(1R,2S,4S)-4-(2-morpholin-4-ylethoxymethyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide?

The InChIKey is YOANJQCKODZGTJ-NKKJXINNSA-N. The full InChI is InChI=1S/C29H33ClN4O5S/c30-26-9-8-25(40-26)29(37)32-24-18-20(19-39-16-13-33-11-14-38-15-12-33)17-23(24)31-28(36)21-4-6-22(7-5-21)34-10-2-1-3-27(34)35/h1-10,20,23-24H,11-19H2,(H,31,36)(H,32,37)/t20-,23-,24+/m0/s1.

What are the key properties of 5-chloro-N-[(1R,2S,4S)-4-(2-morpholin-4-ylethoxymethyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide?

5-chloro-N-[(1R,2S,4S)-4-(2-morpholin-4-ylethoxymethyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide has a molecular weight of 585.13 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(1R,2S,4S)-4-(2-morpholin-4-ylethoxymethyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide is sourced from PubChem (CID 69438315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).