N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide

C23H27N5O4S3 — CID 44956938

About N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide

N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide (PubChem CID 44956938) has the molecular formula C23H27N5O4S3 and a molecular weight of 533.70 g/mol. Its IUPAC name is N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide
• PubChem CID: 44956938
• Molecular Formula: C23H27N5O4S3
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.12
• IUPAC Name: N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide
• SMILES: CCCCc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)s2)cc1
• InChI: InChI=1S/C23H27N5O4S3/c1-4-5-6-16-7-11-18(12-8-16)24-20(29)15-33-23-27-26-22(34-23)25-21(30)17-9-13-19(14-10-17)35(31,32)28(2)3/h7-14H,4-6,15H2,1-3H3,(H,24,29)(H,25,26,30)
• InChIKey: FJKFUZLCIQCSBH-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide?

The IUPAC name of N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide (CID 44956938) is N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide.

What is the SMILES notation for N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide?

The canonical SMILES for N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide is CCCCc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)s2)cc1.

What is the InChIKey of N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide?

The InChIKey is FJKFUZLCIQCSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S3/c1-4-5-6-16-7-11-18(12-8-16)24-20(29)15-33-23-27-26-22(34-23)25-21(30)17-9-13-19(14-10-17)35(31,32)28(2)3/h7-14H,4-6,15H2,1-3H3,(H,24,29)(H,25,26,30).

What are the key properties of N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide?

N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide has a molecular weight of 533.70 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 44956938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).