2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C22H23Cl2N5O3S — CID 126359656

IUPAC2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H23Cl2N5O3S/c1-4-29-20(13(2)25-21(31)17-10-5-14(23)11-18(17)24)27-28-22(29)33-12-19(30)26-15-6-8-16(32-3)9-7-15/h5-11,13H,4,12H2,1-3H3,(H,25,31)(H,26,30)/t13-/m1/s1
InChIKeyYZNDFLHFVUGRTB-CYBMUJFWSA-N
MW508.43 g/mol
LogP4.84
Rot. Bonds9

About 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126359656) has the molecular formula C22H23Cl2N5O3S and a molecular weight of 508.43 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID126359656
Molecular FormulaC22H23Cl2N5O3S
Molecular Weight508.43 g/mol
Exact Mass507.09
IUPAC Name2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H23Cl2N5O3S/c1-4-29-20(13(2)25-21(31)17-10-5-14(23)11-18(17)24)27-28-22(29)33-12-19(30)26-15-6-8-16(32-3)9-7-15/h5-11,13H,4,12H2,1-3H3,(H,25,31)(H,26,30)/t13-/m1/s1
InChIKeyYZNDFLHFVUGRTB-CYBMUJFWSA-N
XLogP4.84
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-dichloro-N-[(1S)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126371611
2,4-dichloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126371610
N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 5185681
N-[(1R)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide
CID 126362148
2,4-dichloro-N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126351572
2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126354673
2,4-dichloro-N-[(1S)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126350865
2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126353375
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553937
2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553938
N-[(1S)-1-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 124549972
2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126359629

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126359656) is 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is YZNDFLHFVUGRTB-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23Cl2N5O3S/c1-4-29-20(13(2)25-21(31)17-10-5-14(23)11-18(17)24)27-28-22(29)33-12-19(30)26-15-6-8-16(32-3)9-7-15/h5-11,13H,4,12H2,1-3H3,(H,25,31)(H,26,30)/t13-/m1/s1.
What are the key properties of 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 508.43 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126359656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).