N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H28N6O2S3 — CID 17299302

About N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17299302) has the molecular formula C22H28N6O2S3 and a molecular weight of 504.71 g/mol. Its IUPAC name is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17299302
• Molecular Formula: C22H28N6O2S3
• Molecular Weight: 504.71 g/mol
• Exact Mass: 504.14
• IUPAC Name: N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1cc(-c2nnc(SCC(=O)Nc3nnc(C4CCCCC4)s3)n2CC2CCCO2)cs1
• InChI: InChI=1S/C22H28N6O2S3/c1-14-10-16(12-31-14)19-24-27-22(28(19)11-17-8-5-9-30-17)32-13-18(29)23-21-26-25-20(33-21)15-6-3-2-4-7-15/h10,12,15,17H,2-9,11,13H2,1H3,(H,23,26,29)
• InChIKey: PDONLMWGAWARTO-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.71
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17299302) is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(-c2nnc(SCC(=O)Nc3nnc(C4CCCCC4)s3)n2CC2CCCO2)cs1.

What is the InChIKey of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is PDONLMWGAWARTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S3/c1-14-10-16(12-31-14)19-24-27-22(28(19)11-17-8-5-9-30-17)32-13-18(29)23-21-26-25-20(33-21)15-6-3-2-4-7-15/h10,12,15,17H,2-9,11,13H2,1H3,(H,23,26,29).

What are the key properties of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 504.71 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17299302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).