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

C27H26N4O2S2 — CID 44956663

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

N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide (PubChem CID 44956663) has the molecular formula C27H26N4O2S2 and a molecular weight of 502.67 g/mol. Its IUPAC name is N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide
• PubChem CID: 44956663
• Molecular Formula: C27H26N4O2S2
• Molecular Weight: 502.67 g/mol
• Exact Mass: 502.15
• IUPAC Name: N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide
• SMILES: CCCCc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(-c4ccccc4)cc3)s2)cc1
• InChI: InChI=1S/C27H26N4O2S2/c1-2-3-7-19-10-16-23(17-11-19)28-24(32)18-34-27-31-30-26(35-27)29-25(33)22-14-12-21(13-15-22)20-8-5-4-6-9-20/h4-6,8-17H,2-3,7,18H2,1H3,(H,28,32)(H,29,30,33)
• InChIKey: LQEIXWVPMWUTDP-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.67
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-phenylbenzamide?

The IUPAC name of N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide (CID 44956663) is N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide.

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

The canonical SMILES for N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide is CCCCc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(-c4ccccc4)cc3)s2)cc1.

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

The InChIKey is LQEIXWVPMWUTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S2/c1-2-3-7-19-10-16-23(17-11-19)28-24(32)18-34-27-31-30-26(35-27)29-25(33)22-14-12-21(13-15-22)20-8-5-4-6-9-20/h4-6,8-17H,2-3,7,18H2,1H3,(H,28,32)(H,29,30,33).

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

N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide has a molecular weight of 502.67 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-phenylbenzamide is sourced from PubChem (CID 44956663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).