4-butyl-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide

C22H30N4O3S2 — CID 40833312

About 4-butyl-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide

4-butyl-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide (PubChem CID 40833312) has the molecular formula C22H30N4O3S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 4-butyl-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-butyl-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 40833312
• Molecular Formula: C22H30N4O3S2
• Molecular Weight: 462.64 g/mol
• Exact Mass: 462.18
• IUPAC Name: 4-butyl-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide
• SMILES: CCCCC1CCC(C(=O)Nc2nnc(SCC(=O)Nc3cccc(OC)c3)s2)CC1
• InChI: InChI=1S/C22H30N4O3S2/c1-3-4-6-15-9-11-16(12-10-15)20(28)24-21-25-26-22(31-21)30-14-19(27)23-17-7-5-8-18(13-17)29-2/h5,7-8,13,15-16H,3-4,6,9-12,14H2,1-2H3,(H,23,27)(H,24,25,28)
• InChIKey: OYGWQUIQVNZNRB-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.64
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-butyl-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-butyl-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide (CID 40833312) is 4-butyl-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-butyl-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-butyl-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)Nc2nnc(SCC(=O)Nc3cccc(OC)c3)s2)CC1.

What is the InChIKey of 4-butyl-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide?

The InChIKey is OYGWQUIQVNZNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S2/c1-3-4-6-15-9-11-16(12-10-15)20(28)24-21-25-26-22(31-21)30-14-19(27)23-17-7-5-8-18(13-17)29-2/h5,7-8,13,15-16H,3-4,6,9-12,14H2,1-2H3,(H,23,27)(H,24,25,28).

What are the key properties of 4-butyl-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide?

4-butyl-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide has a molecular weight of 462.64 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 40833312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).