N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide

C23H31N5O3S2 — CID 40833321

About N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide

N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide (PubChem CID 40833321) has the molecular formula C23H31N5O3S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide
• PubChem CID: 40833321
• Molecular Formula: C23H31N5O3S2
• Molecular Weight: 489.67 g/mol
• Exact Mass: 489.19
• IUPAC Name: N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide
• SMILES: CCCCC1CCC(C(=O)Nc2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)s2)CC1
• InChI: InChI=1S/C23H31N5O3S2/c1-3-4-6-16-9-11-17(12-10-16)21(31)26-22-27-28-23(33-22)32-14-20(30)25-19-8-5-7-18(13-19)24-15(2)29/h5,7-8,13,16-17H,3-4,6,9-12,14H2,1-2H3,(H,24,29)(H,25,30)(H,26,27,31)
• InChIKey: JDGUKTBGIKOTAJ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.67
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
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 N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide?

The IUPAC name of N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide (CID 40833321) is N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide.

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

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

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

The InChIKey is JDGUKTBGIKOTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S2/c1-3-4-6-16-9-11-17(12-10-16)21(31)26-22-27-28-23(33-22)32-14-20(30)25-19-8-5-7-18(13-19)24-15(2)29/h5,7-8,13,16-17H,3-4,6,9-12,14H2,1-2H3,(H,24,29)(H,25,30)(H,26,27,31).

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

N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide has a molecular weight of 489.67 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-butylcyclohexane-1-carboxamide is sourced from PubChem (CID 40833321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).