N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H22N6O3S — CID 663195

About N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 663195) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 663195
• Molecular Formula: C21H22N6O3S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.15
• IUPAC Name: N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1cccnc1
• InChI: InChI=1S/C21H22N6O3S/c1-4-10-27-20(15-6-5-9-22-12-15)25-26-21(27)31-13-19(29)24-17-11-16(23-14(2)28)7-8-18(17)30-3/h4-9,11-12H,1,10,13H2,2-3H3,(H,23,28)(H,24,29)
• InChIKey: MKAWNSPFTNRLEF-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 663195) is N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1cccnc1.

What is the InChIKey of N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is MKAWNSPFTNRLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-4-10-27-20(15-6-5-9-22-12-15)25-26-21(27)31-13-19(29)24-17-11-16(23-14(2)28)7-8-18(17)30-3/h4-9,11-12H,1,10,13H2,2-3H3,(H,23,28)(H,24,29).

What are the key properties of N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 438.51 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 663195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).