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

C24H28ClN5O3S — CID 126165063

IUPAC(2S)-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
SMILESCCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2CC)cc1
InChIInChI=1S/C24H28ClN5O3S/c1-4-17-6-12-20(13-7-17)33-16(3)23(32)26-14-21-28-29-24(30(21)5-2)34-15-22(31)27-19-10-8-18(25)9-11-19/h6-13,16H,4-5,14-15H2,1-3H3,(H,26,32)(H,27,31)/t16-/m0/s1
InChIKeyYZHGNPVZIBNUJN-INIZCTEOSA-N
MW502.04 g/mol
LogP4.33
Rot. Bonds11

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

(2S)-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide (PubChem CID 126165063) has the molecular formula C24H28ClN5O3S and a molecular weight of 502.04 g/mol. Its IUPAC name is (2S)-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
PubChem CID126165063
Molecular FormulaC24H28ClN5O3S
Molecular Weight502.04 g/mol
Exact Mass501.16
IUPAC Name(2S)-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
SMILESCCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2CC)cc1
InChIInChI=1S/C24H28ClN5O3S/c1-4-17-6-12-20(13-7-17)33-16(3)23(32)26-14-21-28-29-24(30(21)5-2)34-15-22(31)27-19-10-8-18(25)9-11-19/h6-13,16H,4-5,14-15H2,1-3H3,(H,26,32)(H,27,31)/t16-/m0/s1
InChIKeyYZHGNPVZIBNUJN-INIZCTEOSA-N
XLogP4.33
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.04
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126161558
(2S)-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126176203
(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
(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-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126161575
N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126176127
N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide
CID 126070772
2-[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3885308
N-(4-chlorophenyl)-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8708511
N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
CID 5169637
2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19637996

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide?
The IUPAC name of (2S)-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide (CID 126165063) is (2S)-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide?
The canonical SMILES for (2S)-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide is CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2CC)cc1.
What is the InChIKey of (2S)-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide?
The InChIKey is YZHGNPVZIBNUJN-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28ClN5O3S/c1-4-17-6-12-20(13-7-17)33-16(3)23(32)26-14-21-28-29-24(30(21)5-2)34-15-22(31)27-19-10-8-18(25)9-11-19/h6-13,16H,4-5,14-15H2,1-3H3,(H,26,32)(H,27,31)/t16-/m0/s1.
What are the key properties of (2S)-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide?
(2S)-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide has a molecular weight of 502.04 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide is sourced from PubChem (CID 126165063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).