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

C20H22N6O3S — CID 1264904

IUPACN-(5-acetamido-2-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1cccnc1
InChIInChI=1S/C20H22N6O3S/c1-4-26-19(14-6-5-9-21-11-14)24-25-20(26)30-12-18(28)23-16-10-15(22-13(2)27)7-8-17(16)29-3/h5-11H,4,12H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyGRCJZEYSYMWZJG-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.06
Rot. Bonds8

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

N-(5-acetamido-2-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1264904) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-(5-acetamido-2-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-acetamido-2-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1264904
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC NameN-(5-acetamido-2-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1cccnc1
InChIInChI=1S/C20H22N6O3S/c1-4-26-19(14-6-5-9-21-11-14)24-25-20(26)30-12-18(28)23-16-10-15(22-13(2)27)7-8-17(16)29-3/h5-11H,4,12H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyGRCJZEYSYMWZJG-UHFFFAOYSA-N
XLogP3.06
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-acetamido-2-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1264904) is N-(5-acetamido-2-methoxyphenyl)-2-[(4-ethyl-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-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-acetamido-2-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1cccnc1.
What is the InChIKey of N-(5-acetamido-2-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GRCJZEYSYMWZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-4-26-19(14-6-5-9-21-11-14)24-25-20(26)30-12-18(28)23-16-10-15(22-13(2)27)7-8-17(16)29-3/h5-11H,4,12H2,1-3H3,(H,22,27)(H,23,28).
What are the key properties of N-(5-acetamido-2-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(5-acetamido-2-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 426.50 g/mol, XLogP of 3.06, 8 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-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1264904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).