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

C21H29N3OS3 — CID 46683382

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

N-cyclohexyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 46683382) has the molecular formula C21H29N3OS3 and a molecular weight of 435.68 g/mol. Its IUPAC name is N-cyclohexyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 46683382
• Molecular Formula: C21H29N3OS3
• Molecular Weight: 435.68 g/mol
• Exact Mass: 435.15
• IUPAC Name: N-cyclohexyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: CC(C)c1ccc(CSc2nnc(SCCC(=O)NC3CCCCC3)s2)cc1
• InChI: InChI=1S/C21H29N3OS3/c1-15(2)17-10-8-16(9-11-17)14-27-21-24-23-20(28-21)26-13-12-19(25)22-18-6-4-3-5-7-18/h8-11,15,18H,3-7,12-14H2,1-2H3,(H,22,25)
• InChIKey: DUJBSMFOGBIEEO-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.68
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 46683382) is N-cyclohexyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

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

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

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

The InChIKey is DUJBSMFOGBIEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS3/c1-15(2)17-10-8-16(9-11-17)14-27-21-24-23-20(28-21)26-13-12-19(25)22-18-6-4-3-5-7-18/h8-11,15,18H,3-7,12-14H2,1-2H3,(H,22,25).

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

N-cyclohexyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 435.68 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 46683382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).