3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide

C23H27N5O3S — CID 33158803

About 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide

3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide (PubChem CID 33158803) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide
• PubChem CID: 33158803
• Molecular Formula: C23H27N5O3S
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.18
• IUPAC Name: 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide
• SMILES: CC(C)Oc1ccc(CCNC(=O)c2cccc(NC(=O)CSc3nncn3C)c2)cc1
• InChI: InChI=1S/C23H27N5O3S/c1-16(2)31-20-9-7-17(8-10-20)11-12-24-22(30)18-5-4-6-19(13-18)26-21(29)14-32-23-27-25-15-28(23)3/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,24,30)(H,26,29)
• InChIKey: CDBQZLVMJLDYAP-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide?

The IUPAC name of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide (CID 33158803) is 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide.

What is the SMILES notation for 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide?

The canonical SMILES for 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide is CC(C)Oc1ccc(CCNC(=O)c2cccc(NC(=O)CSc3nncn3C)c2)cc1.

What is the InChIKey of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide?

The InChIKey is CDBQZLVMJLDYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-16(2)31-20-9-7-17(8-10-20)11-12-24-22(30)18-5-4-6-19(13-18)26-21(29)14-32-23-27-25-15-28(23)3/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,24,30)(H,26,29).

What are the key properties of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide?

3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide has a molecular weight of 453.57 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide is sourced from PubChem (CID 33158803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).