N-cyclohexyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C20H27N3OS3 — CID 7847713

About N-cyclohexyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-cyclohexyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7847713) has the molecular formula C20H27N3OS3 and a molecular weight of 421.66 g/mol. Its IUPAC name is N-cyclohexyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 7847713
• Molecular Formula: C20H27N3OS3
• Molecular Weight: 421.66 g/mol
• Exact Mass: 421.13
• IUPAC Name: N-cyclohexyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: CC(C)c1ccc(CSc2nnc(SCC(=O)NC3CCCCC3)s2)cc1
• InChI: InChI=1S/C20H27N3OS3/c1-14(2)16-10-8-15(9-11-16)12-25-19-22-23-20(27-19)26-13-18(24)21-17-6-4-3-5-7-17/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,21,24)
• InChIKey: JFPHKSKUKLIIMU-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.66
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-cyclohexyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 7847713) is N-cyclohexyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-cyclohexyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-cyclohexyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC(C)c1ccc(CSc2nnc(SCC(=O)NC3CCCCC3)s2)cc1.

What is the InChIKey of N-cyclohexyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is JFPHKSKUKLIIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS3/c1-14(2)16-10-8-15(9-11-16)12-25-19-22-23-20(27-19)26-13-18(24)21-17-6-4-3-5-7-17/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,21,24).

What are the key properties of N-cyclohexyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-cyclohexyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 421.66 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7847713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).