(2R)-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide

C25H31N5O3S — CID 126177206

IUPAC(2R)-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
SMILESCCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)cc1
InChIInChI=1S/C25H31N5O3S/c1-6-19-8-10-20(11-9-19)33-18(4)24(32)26-14-22-28-29-25(30(22)5)34-15-23(31)27-21-12-7-16(2)13-17(21)3/h7-13,18H,6,14-15H2,1-5H3,(H,26,32)(H,27,31)/t18-/m1/s1
InChIKeyYDQNPGJSQQNPLR-GOSISDBHSA-N
MW481.62 g/mol
LogP3.81
Rot. Bonds10

About (2R)-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide

(2R)-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide (PubChem CID 126177206) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is (2R)-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
PubChem CID126177206
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name(2R)-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
SMILESCCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)cc1
InChIInChI=1S/C25H31N5O3S/c1-6-19-8-10-20(11-9-19)33-18(4)24(32)26-14-22-28-29-25(30(22)5)34-15-23(31)27-21-12-7-16(2)13-17(21)3/h7-13,18H,6,14-15H2,1-5H3,(H,26,32)(H,27,31)/t18-/m1/s1
InChIKeyYDQNPGJSQQNPLR-GOSISDBHSA-N
XLogP3.81
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(2R)-N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126161575
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
N-(2,4-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17383127
(2R)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126161558
2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 3386792
(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-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126174945
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-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1021213
(2R)-N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126157806
(2S)-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126165063

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide?
The IUPAC name of (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) is (2R)-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide.
What is the SMILES notation for (2R)-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide?
The canonical SMILES for (2R)-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide is CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)cc1.
What is the InChIKey of (2R)-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide?
The InChIKey is YDQNPGJSQQNPLR-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-6-19-8-10-20(11-9-19)33-18(4)24(32)26-14-22-28-29-25(30(22)5)34-15-23(31)27-21-12-7-16(2)13-17(21)3/h7-13,18H,6,14-15H2,1-5H3,(H,26,32)(H,27,31)/t18-/m1/s1.
What are the key properties of (2R)-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide?
(2R)-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide has a molecular weight of 481.62 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide is sourced from PubChem (CID 126177206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).