N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C20H26N4O3S — CID 16516680

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 16516680) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• PubChem CID: 16516680
• Molecular Formula: C20H26N4O3S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.17
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• SMILES: Cc1nnc(SC(C)C(=O)NCc2ccc3c(c2)OCO3)n1C1CCCCC1
• InChI: InChI=1S/C20H26N4O3S/c1-13(19(25)21-11-15-8-9-17-18(10-15)27-12-26-17)28-20-23-22-14(2)24(20)16-6-4-3-5-7-16/h8-10,13,16H,3-7,11-12H2,1-2H3,(H,21,25)
• InChIKey: MJWHJUBDIYKEFU-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 16516680) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1nnc(SC(C)C(=O)NCc2ccc3c(c2)OCO3)n1C1CCCCC1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The InChIKey is MJWHJUBDIYKEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-13(19(25)21-11-15-8-9-17-18(10-15)27-12-26-17)28-20-23-22-14(2)24(20)16-6-4-3-5-7-16/h8-10,13,16H,3-7,11-12H2,1-2H3,(H,21,25).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 402.52 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 16516680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).