N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide

C28H32N8O5S3 — CID 43948381

About N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide

N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 43948381) has the molecular formula C28H32N8O5S3 and a molecular weight of 656.82 g/mol. Its IUPAC name is N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
• PubChem CID: 43948381
• Molecular Formula: C28H32N8O5S3
• Molecular Weight: 656.82 g/mol
• Exact Mass: 656.17
• IUPAC Name: N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
• SMILES: CCOc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nnc2SCC(=O)Nc2nnc(C)s2)cc1
• InChI: InChI=1S/C28H32N8O5S3/c1-3-41-22-11-9-21(10-12-22)36-24(32-34-28(36)42-18-25(37)30-27-33-31-19(2)43-27)17-29-26(38)20-7-13-23(14-8-20)44(39,40)35-15-5-4-6-16-35/h7-14H,3-6,15-18H2,1-2H3,(H,29,38)(H,30,33,37)
• InChIKey: GZBVGAHPYIHOGJ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 161.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.82
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide (CID 43948381) is N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide.

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

The canonical SMILES for N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide is CCOc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nnc2SCC(=O)Nc2nnc(C)s2)cc1.

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

The InChIKey is GZBVGAHPYIHOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O5S3/c1-3-41-22-11-9-21(10-12-22)36-24(32-34-28(36)42-18-25(37)30-27-33-31-19(2)43-27)17-29-26(38)20-7-13-23(14-8-20)44(39,40)35-15-5-4-6-16-35/h7-14H,3-6,15-18H2,1-2H3,(H,29,38)(H,30,33,37).

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

N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 656.82 g/mol, XLogP of 3.66, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 43948381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).