N-phenyl-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide

C25H20N4O2S2 — CID 3997931

About N-phenyl-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide

N-phenyl-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide (PubChem CID 3997931) has the molecular formula C25H20N4O2S2 and a molecular weight of 472.60 g/mol. Its IUPAC name is N-phenyl-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-phenyl-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
• PubChem CID: 3997931
• Molecular Formula: C25H20N4O2S2
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.10
• IUPAC Name: N-phenyl-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
• SMILES: O=C(C=Cc1ccccc1)Nc1nnc(SCc2ccc(C(=O)Nc3ccccc3)cc2)s1
• InChI: InChI=1S/C25H20N4O2S2/c30-22(16-13-18-7-3-1-4-8-18)27-24-28-29-25(33-24)32-17-19-11-14-20(15-12-19)23(31)26-21-9-5-2-6-10-21/h1-16H,17H2,(H,26,31)(H,27,28,30)
• InChIKey: PNEGIUYEWQNXLH-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.60
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-phenyl-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide (CID 3997931) is N-phenyl-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide.

What is the SMILES notation for N-phenyl-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide?

The canonical SMILES for N-phenyl-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide is O=C(C=Cc1ccccc1)Nc1nnc(SCc2ccc(C(=O)Nc3ccccc3)cc2)s1.

What is the InChIKey of N-phenyl-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide?

The InChIKey is PNEGIUYEWQNXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S2/c30-22(16-13-18-7-3-1-4-8-18)27-24-28-29-25(33-24)32-17-19-11-14-20(15-12-19)23(31)26-21-9-5-2-6-10-21/h1-16H,17H2,(H,26,31)(H,27,28,30).

What are the key properties of N-phenyl-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide?

N-phenyl-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide has a molecular weight of 472.60 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 3997931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).