N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide

C22H24ClN5O4S — CID 124548106

IUPACN-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
SMILESCCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H24ClN5O4S/c1-3-28-20(18(12-29)25-21(31)14-8-10-15(32-2)11-9-14)26-27-22(28)33-13-19(30)24-17-7-5-4-6-16(17)23/h4-11,18,29H,3,12-13H2,1-2H3,(H,24,30)(H,25,31)/t18-/m1/s1
InChIKeyJPFDYAWDLGSWPE-GOSISDBHSA-N
MW489.99 g/mol
LogP3.15
Rot. Bonds10

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

N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide (PubChem CID 124548106) has the molecular formula C22H24ClN5O4S and a molecular weight of 489.99 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
PubChem CID124548106
Molecular FormulaC22H24ClN5O4S
Molecular Weight489.99 g/mol
Exact Mass489.12
IUPAC NameN-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
SMILESCCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H24ClN5O4S/c1-3-28-20(18(12-29)25-21(31)14-8-10-15(32-2)11-9-14)26-27-22(28)33-13-19(30)24-17-7-5-4-6-16(17)23/h4-11,18,29H,3,12-13H2,1-2H3,(H,24,30)(H,25,31)/t18-/m1/s1
InChIKeyJPFDYAWDLGSWPE-GOSISDBHSA-N
XLogP3.15
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1S)-1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 124548134
N-[1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 3910897
N-[1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 4684699
N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 124550043
N-[1-[4-ethyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 4043719
N-[(1R)-1-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 124554510
N-[1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 3285353
N-[1-[4-ethyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 2964953
N-[1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 5167783
N-[2-hydroxy-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 4588390
2-chloro-N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126359575
N-[1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 3468923

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?
The IUPAC name of N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide (CID 124548106) is N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?
The canonical SMILES for N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide is CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?
The InChIKey is JPFDYAWDLGSWPE-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24ClN5O4S/c1-3-28-20(18(12-29)25-21(31)14-8-10-15(32-2)11-9-14)26-27-22(28)33-13-19(30)24-17-7-5-4-6-16(17)23/h4-11,18,29H,3,12-13H2,1-2H3,(H,24,30)(H,25,31)/t18-/m1/s1.
What are the key properties of N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?
N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide has a molecular weight of 489.99 g/mol, XLogP of 3.15, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide is sourced from PubChem (CID 124548106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).