N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C39H39N5O3S2 — CID 19302912

About N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302912) has the molecular formula C39H39N5O3S2 and a molecular weight of 689.91 g/mol. Its IUPAC name is N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302912
• Molecular Formula: C39H39N5O3S2
• Molecular Weight: 689.91 g/mol
• Exact Mass: 689.25
• IUPAC Name: N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1
• InChI: InChI=1S/C39H39N5O3S2/c1-6-34(38(47)43-39-42-35(26(3)48-39)28-19-15-25(2)16-20-28)49-32-14-10-13-30(24-32)40-37(46)33(41-36(45)29-11-8-7-9-12-29)23-27-17-21-31(22-18-27)44(4)5/h7-24,34H,6H2,1-5H3,(H,40,46)(H,41,45)(H,42,43,47)/b33-23+
• InChIKey: IGWSQYZQJAMHTI-GZZLJNBRSA-N
• XLogP: 8.41
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.91
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19302912) is N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1.

What is the InChIKey of N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is IGWSQYZQJAMHTI-GZZLJNBRSA-N. The full InChI is InChI=1S/C39H39N5O3S2/c1-6-34(38(47)43-39-42-35(26(3)48-39)28-19-15-25(2)16-20-28)49-32-14-10-13-30(24-32)40-37(46)33(41-36(45)29-11-8-7-9-12-29)23-27-17-21-31(22-18-27)44(4)5/h7-24,34H,6H2,1-5H3,(H,40,46)(H,41,45)(H,42,43,47)/b33-23+.

What are the key properties of N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 689.91 g/mol, XLogP of 8.41, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).