N-[3-[(2S)-2-[5-[4-[4-[2-[[butyl-[(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoyl]amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]thiophene-2-carboxamide

C50H49N5O3S3 — CID 138481498

About N-[3-[(2S)-2-[5-[4-[4-[2-[[butyl-[(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoyl]amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]thiophene-2-carboxamide

N-[3-[(2S)-2-[5-[4-[4-[2-[[butyl-[(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoyl]amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]thiophene-2-carboxamide (PubChem CID 138481498) has the molecular formula C50H49N5O3S3 and a molecular weight of 864.17 g/mol. Its IUPAC name is N-[3-[(2S)-2-[5-[4-[4-[2-[[butyl-[(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoyl]amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2S)-2-[5-[4-[4-[2-[[butyl-[(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoyl]amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]thiophene-2-carboxamide
• PubChem CID: 138481498
• Molecular Formula: C50H49N5O3S3
• Molecular Weight: 864.17 g/mol
• Exact Mass: 863.30
• IUPAC Name: N-[3-[(2S)-2-[5-[4-[4-[2-[[butyl-[(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoyl]amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]thiophene-2-carboxamide
• SMILES: C=C/C=C(\C=C/C)CC(=O)N(CCCC)Cc1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(/C=N/C(=O)c5cccs5)c5ccccc5)s4)cc3)cc2)s1
• InChI: InChI=1S/C50H49N5O3S3/c1-4-7-27-54(47(56)30-35(13-5-2)14-6-3)34-46-51-32-44(60-46)39-23-19-36(20-24-39)37-21-25-40(26-22-37)45-33-53-49(61-45)42-17-11-28-55(42)50(58)41(38-15-9-8-10-16-38)31-52-48(57)43-18-12-29-59-43/h5-6,8-10,12-16,18-26,29,31-33,41-42H,2,4,7,11,17,27-28,30,34H2,1,3H3/b14-6-,35-13+,52-31+/t41?,42-/m0/s1
• InChIKey: LHLFIUPIGFOVKF-QUXLCOTDSA-N
• XLogP: 12.23
• TPSA: 95.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.17
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-[5-[4-[4-[2-[[butyl-[(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoyl]amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]thiophene-2-carboxamide?

The IUPAC name of N-[3-[(2S)-2-[5-[4-[4-[2-[[butyl-[(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoyl]amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]thiophene-2-carboxamide (CID 138481498) is N-[3-[(2S)-2-[5-[4-[4-[2-[[butyl-[(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoyl]amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]thiophene-2-carboxamide.

What is the SMILES notation for N-[3-[(2S)-2-[5-[4-[4-[2-[[butyl-[(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoyl]amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]thiophene-2-carboxamide?

The canonical SMILES for N-[3-[(2S)-2-[5-[4-[4-[2-[[butyl-[(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoyl]amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]thiophene-2-carboxamide is C=C/C=C(\C=C/C)CC(=O)N(CCCC)Cc1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(/C=N/C(=O)c5cccs5)c5ccccc5)s4)cc3)cc2)s1.

What is the InChIKey of N-[3-[(2S)-2-[5-[4-[4-[2-[[butyl-[(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoyl]amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]thiophene-2-carboxamide?

The InChIKey is LHLFIUPIGFOVKF-QUXLCOTDSA-N. The full InChI is InChI=1S/C50H49N5O3S3/c1-4-7-27-54(47(56)30-35(13-5-2)14-6-3)34-46-51-32-44(60-46)39-23-19-36(20-24-39)37-21-25-40(26-22-37)45-33-53-49(61-45)42-17-11-28-55(42)50(58)41(38-15-9-8-10-16-38)31-52-48(57)43-18-12-29-59-43/h5-6,8-10,12-16,18-26,29,31-33,41-42H,2,4,7,11,17,27-28,30,34H2,1,3H3/b14-6-,35-13+,52-31+/t41?,42-/m0/s1.

What are the key properties of N-[3-[(2S)-2-[5-[4-[4-[2-[[butyl-[(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoyl]amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]thiophene-2-carboxamide?

N-[3-[(2S)-2-[5-[4-[4-[2-[[butyl-[(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoyl]amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]thiophene-2-carboxamide has a molecular weight of 864.17 g/mol, XLogP of 12.23, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S)-2-[5-[4-[4-[2-[[butyl-[(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoyl]amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]thiophene-2-carboxamide is sourced from PubChem (CID 138481498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).