(2S)-2-(4-ethylphenoxy)-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]propanamide

C24H28FN5O3S — CID 126156816

IUPAC(2S)-2-(4-ethylphenoxy)-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]propanamide
SMILESCCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)cc1
InChIInChI=1S/C24H28FN5O3S/c1-5-17-7-10-19(11-8-17)33-16(3)23(32)26-13-21-28-29-24(30(21)4)34-14-22(31)27-20-12-18(25)9-6-15(20)2/h6-12,16H,5,13-14H2,1-4H3,(H,26,32)(H,27,31)/t16-/m0/s1
InChIKeyCPHSDDVASGCGNS-INIZCTEOSA-N
MW485.59 g/mol
LogP3.64
Rot. Bonds10

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

(2S)-2-(4-ethylphenoxy)-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]propanamide (PubChem CID 126156816) has the molecular formula C24H28FN5O3S and a molecular weight of 485.59 g/mol. Its IUPAC name is (2S)-2-(4-ethylphenoxy)-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-ethylphenoxy)-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]propanamide
PubChem CID126156816
Molecular FormulaC24H28FN5O3S
Molecular Weight485.59 g/mol
Exact Mass485.19
IUPAC Name(2S)-2-(4-ethylphenoxy)-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]propanamide
SMILESCCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)cc1
InChIInChI=1S/C24H28FN5O3S/c1-5-17-7-10-19(11-8-17)33-16(3)23(32)26-13-21-28-29-24(30(21)4)34-14-22(31)27-20-12-18(25)9-6-15(20)2/h6-12,16H,5,13-14H2,1-4H3,(H,26,32)(H,27,31)/t16-/m0/s1
InChIKeyCPHSDDVASGCGNS-INIZCTEOSA-N
XLogP3.64
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(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
(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
(2R)-N-[[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126163318
(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
N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 126165132
(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
(2S)-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126165063
(2R)-N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126157806
N-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1133096

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethylphenoxy)-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]propanamide?
The IUPAC name of (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) is (2S)-2-(4-ethylphenoxy)-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(4-ethylphenoxy)-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-(4-ethylphenoxy)-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]propanamide is CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)cc1.
What is the InChIKey of (2S)-2-(4-ethylphenoxy)-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]propanamide?
The InChIKey is CPHSDDVASGCGNS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28FN5O3S/c1-5-17-7-10-19(11-8-17)33-16(3)23(32)26-13-21-28-29-24(30(21)4)34-14-22(31)27-20-12-18(25)9-6-15(20)2/h6-12,16H,5,13-14H2,1-4H3,(H,26,32)(H,27,31)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-ethylphenoxy)-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]propanamide?
(2S)-2-(4-ethylphenoxy)-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]propanamide has a molecular weight of 485.59 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethylphenoxy)-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]propanamide is sourced from PubChem (CID 126156816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).