N-cyclohexyl-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide

C21H28N4O2S2 — CID 41242787

About N-cyclohexyl-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide

N-cyclohexyl-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 41242787) has the molecular formula C21H28N4O2S2 and a molecular weight of 432.62 g/mol. Its IUPAC name is N-cyclohexyl-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 41242787
• Molecular Formula: C21H28N4O2S2
• Molecular Weight: 432.62 g/mol
• Exact Mass: 432.17
• IUPAC Name: N-cyclohexyl-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
• SMILES: O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)N(c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C21H28N4O2S2/c26-19(25(16-8-3-1-4-9-16)17-10-5-2-6-11-17)15-28-21-24-23-20(29-21)22-14-18-12-7-13-27-18/h1,3-4,8-9,17-18H,2,5-7,10-15H2,(H,22,23)/t18-/m0/s1
• InChIKey: ZWVRJHMOXTUZTL-SFHVURJKSA-N
• XLogP: 4.59
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.62
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide?

The IUPAC name of N-cyclohexyl-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide (CID 41242787) is N-cyclohexyl-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide.

What is the SMILES notation for N-cyclohexyl-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide?

The canonical SMILES for N-cyclohexyl-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide is O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)N(c1ccccc1)C1CCCCC1.

What is the InChIKey of N-cyclohexyl-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide?

The InChIKey is ZWVRJHMOXTUZTL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N4O2S2/c26-19(25(16-8-3-1-4-9-16)17-10-5-2-6-11-17)15-28-21-24-23-20(29-21)22-14-18-12-7-13-27-18/h1,3-4,8-9,17-18H,2,5-7,10-15H2,(H,22,23)/t18-/m0/s1.

What are the key properties of N-cyclohexyl-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide?

N-cyclohexyl-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 432.62 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 41242787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).