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

C32H34N6O3S3 — CID 19319862

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

N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319862) has the molecular formula C32H34N6O3S3 and a molecular weight of 646.86 g/mol. Its IUPAC name is N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-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-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319862
• Molecular Formula: C32H34N6O3S3
• Molecular Weight: 646.86 g/mol
• Exact Mass: 646.19
• IUPAC Name: N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCSc1nsc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccc(N(C)C)cc3)NC(=O)c3ccccc3)c2)n1
• InChI: InChI=1S/C32H34N6O3S3/c1-5-27(30(41)35-31-36-32(37-44-31)42-6-2)43-25-14-10-13-23(20-25)33-29(40)26(34-28(39)22-11-8-7-9-12-22)19-21-15-17-24(18-16-21)38(3)4/h7-20,27H,5-6H2,1-4H3,(H,33,40)(H,34,39)(H,35,36,37,41)/b26-19+
• InChIKey: PYZURTANIWAUFE-LGUFXXKBSA-N
• XLogP: 6.64
• TPSA: 116.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.86
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-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-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319862) is N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-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-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-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-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCSc1nsc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccc(N(C)C)cc3)NC(=O)c3ccccc3)c2)n1.

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

The InChIKey is PYZURTANIWAUFE-LGUFXXKBSA-N. The full InChI is InChI=1S/C32H34N6O3S3/c1-5-27(30(41)35-31-36-32(37-44-31)42-6-2)43-25-14-10-13-23(20-25)33-29(40)26(34-28(39)22-11-8-7-9-12-22)19-21-15-17-24(18-16-21)38(3)4/h7-20,27H,5-6H2,1-4H3,(H,33,40)(H,34,39)(H,35,36,37,41)/b26-19+.

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

N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 646.86 g/mol, XLogP of 6.64, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).