N-[1-[5-[2-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

C22H27N7O2S2 — CID 6497709

About N-[1-[5-[2-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

N-[1-[5-[2-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 6497709) has the molecular formula C22H27N7O2S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is N-[1-[5-[2-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[5-[2-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 6497709
• Molecular Formula: C22H27N7O2S2
• Molecular Weight: 485.64 g/mol
• Exact Mass: 485.17
• IUPAC Name: N-[1-[5-[2-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CC(NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nnc(C3CCCCC3)s2)n1C
• InChI: InChI=1S/C22H27N7O2S2/c1-14(23-19(31)15-9-5-3-6-10-15)18-25-28-22(29(18)2)32-13-17(30)24-21-27-26-20(33-21)16-11-7-4-8-12-16/h3,5-6,9-10,14,16H,4,7-8,11-13H2,1-2H3,(H,23,31)(H,24,27,30)
• InChIKey: DJJGQSAAXVROKN-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.64
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of N-[1-[5-[2-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 6497709) is N-[1-[5-[2-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for N-[1-[5-[2-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for N-[1-[5-[2-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is CC(NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nnc(C3CCCCC3)s2)n1C.

What is the InChIKey of N-[1-[5-[2-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is DJJGQSAAXVROKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2S2/c1-14(23-19(31)15-9-5-3-6-10-15)18-25-28-22(29(18)2)32-13-17(30)24-21-27-26-20(33-21)16-11-7-4-8-12-16/h3,5-6,9-10,14,16H,4,7-8,11-13H2,1-2H3,(H,23,31)(H,24,27,30).

What are the key properties of N-[1-[5-[2-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

N-[1-[5-[2-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 485.64 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[2-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 6497709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).