N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide

C30H38N4O3S — CID 1142342

About N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide

N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 1142342) has the molecular formula C30H38N4O3S and a molecular weight of 534.73 g/mol. Its IUPAC name is N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide
• PubChem CID: 1142342
• Molecular Formula: C30H38N4O3S
• Molecular Weight: 534.73 g/mol
• Exact Mass: 534.27
• IUPAC Name: N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide
• SMILES: O=C(NC1CCCCC1)[C@H](c1cccs1)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1
• InChI: InChI=1S/C30H38N4O3S/c35-29(31-24-11-5-2-6-12-24)28(27-13-7-22-38-27)34(17-8-16-33-18-20-37-21-19-33)30(36)26-15-14-25(32-26)23-9-3-1-4-10-23/h1,3-4,7,9-10,13-15,22,24,28,32H,2,5-6,8,11-12,16-21H2,(H,31,35)/t28-/m0/s1
• InChIKey: TUOLZOXQZKPVMM-NDEPHWFRSA-N
• XLogP: 5.10
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.73
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide (CID 1142342) is N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide is O=C(NC1CCCCC1)[C@H](c1cccs1)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1.

What is the InChIKey of N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide?

The InChIKey is TUOLZOXQZKPVMM-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H38N4O3S/c35-29(31-24-11-5-2-6-12-24)28(27-13-7-22-38-27)34(17-8-16-33-18-20-37-21-19-33)30(36)26-15-14-25(32-26)23-9-3-1-4-10-23/h1,3-4,7,9-10,13-15,22,24,28,32H,2,5-6,8,11-12,16-21H2,(H,31,35)/t28-/m0/s1.

What are the key properties of N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide?

N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 534.73 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 1142342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).