2-(4-ethylphenoxy)-N-[[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide

C22H26N6O3S — CID 23889582

IUPAC2-(4-ethylphenoxy)-N-[[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide
SMILESCCc1ccc(OC(C)C(=O)NCc2nnc(SCC(=O)Nc3ccccn3)n2C)cc1
InChIInChI=1S/C22H26N6O3S/c1-4-16-8-10-17(11-9-16)31-15(2)21(30)24-13-19-26-27-22(28(19)3)32-14-20(29)25-18-7-5-6-12-23-18/h5-12,15H,4,13-14H2,1-3H3,(H,24,30)(H,23,25,29)
InChIKeyIXDAIHWITNHTKY-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.59
Rot. Bonds10

About 2-(4-ethylphenoxy)-N-[[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide

2-(4-ethylphenoxy)-N-[[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide (PubChem CID 23889582) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-(4-ethylphenoxy)-N-[[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide.

Molecular Properties

Compound Name2-(4-ethylphenoxy)-N-[[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide
PubChem CID23889582
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name2-(4-ethylphenoxy)-N-[[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide
SMILESCCc1ccc(OC(C)C(=O)NCc2nnc(SCC(=O)Nc3ccccn3)n2C)cc1
InChIInChI=1S/C22H26N6O3S/c1-4-16-8-10-17(11-9-16)31-15(2)21(30)24-13-19-26-27-22(28(19)3)32-14-20(29)25-18-7-5-6-12-23-18/h5-12,15H,4,13-14H2,1-3H3,(H,24,30)(H,23,25,29)
InChIKeyIXDAIHWITNHTKY-UHFFFAOYSA-N
XLogP2.59
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126161575
(2R)-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126177206
(2S)-2-(4-ethylphenoxy)-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]propanamide
CID 126156816
N-[[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126182306
2-(4-ethylphenoxy)-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide
CID 23775455
2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide
CID 126179488
2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide
CID 126164867
(2R)-N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126157806
(2R)-N-[[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126163318
(2S)-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126165063
N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126160181
(2S)-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126176203

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenoxy)-N-[[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide?
The IUPAC name of 2-(4-ethylphenoxy)-N-[[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide (CID 23889582) is 2-(4-ethylphenoxy)-N-[[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide.
What is the SMILES notation for 2-(4-ethylphenoxy)-N-[[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide?
The canonical SMILES for 2-(4-ethylphenoxy)-N-[[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide is CCc1ccc(OC(C)C(=O)NCc2nnc(SCC(=O)Nc3ccccn3)n2C)cc1.
What is the InChIKey of 2-(4-ethylphenoxy)-N-[[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide?
The InChIKey is IXDAIHWITNHTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-4-16-8-10-17(11-9-16)31-15(2)21(30)24-13-19-26-27-22(28(19)3)32-14-20(29)25-18-7-5-6-12-23-18/h5-12,15H,4,13-14H2,1-3H3,(H,24,30)(H,23,25,29).
What are the key properties of 2-(4-ethylphenoxy)-N-[[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide?
2-(4-ethylphenoxy)-N-[[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide has a molecular weight of 454.56 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenoxy)-N-[[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide is sourced from PubChem (CID 23889582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).