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

C22H21N7O3S2 — CID 4295875

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

N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 4295875) has the molecular formula C22H21N7O3S2 and a molecular weight of 495.59 g/mol. Its IUPAC name is N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 4295875
• Molecular Formula: C22H21N7O3S2
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.11
• IUPAC Name: N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: COc1ccccc1-n1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1nnc(C)s1
• InChI: InChI=1S/C22H21N7O3S2/c1-14-25-27-21(34-14)24-19(30)13-33-22-28-26-18(12-23-20(31)15-8-4-3-5-9-15)29(22)16-10-6-7-11-17(16)32-2/h3-11H,12-13H2,1-2H3,(H,23,31)(H,24,27,30)
• InChIKey: WDRTVZMVZVFSEJ-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 4295875) is N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

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

The canonical SMILES for N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccccc1-n1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1nnc(C)s1.

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

The InChIKey is WDRTVZMVZVFSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3S2/c1-14-25-27-21(34-14)24-19(30)13-33-22-28-26-18(12-23-20(31)15-8-4-3-5-9-15)29(22)16-10-6-7-11-17(16)32-2/h3-11H,12-13H2,1-2H3,(H,23,31)(H,24,27,30).

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

N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 495.59 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 4295875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).