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

C24H28ClN5O3S — CID 5184900

IUPACN-[1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
SMILESCCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1C(NC(=O)c1ccc(OC)cc1)C(C)C
InChIInChI=1S/C24H28ClN5O3S/c1-5-30-22(21(15(2)3)27-23(32)16-9-11-19(33-4)12-10-16)28-29-24(30)34-14-20(31)26-18-8-6-7-17(25)13-18/h6-13,15,21H,5,14H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyGKQLVRQHMGSONG-UHFFFAOYSA-N
MW502.04 g/mol
LogP4.82
Rot. Bonds10

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

N-[1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide (PubChem CID 5184900) has the molecular formula C24H28ClN5O3S and a molecular weight of 502.04 g/mol. Its IUPAC name is N-[1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
PubChem CID5184900
Molecular FormulaC24H28ClN5O3S
Molecular Weight502.04 g/mol
Exact Mass501.16
IUPAC NameN-[1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
SMILESCCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1C(NC(=O)c1ccc(OC)cc1)C(C)C
InChIInChI=1S/C24H28ClN5O3S/c1-5-30-22(21(15(2)3)27-23(32)16-9-11-19(33-4)12-10-16)28-29-24(30)34-14-20(31)26-18-8-6-7-17(25)13-18/h6-13,15,21H,5,14H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyGKQLVRQHMGSONG-UHFFFAOYSA-N
XLogP4.82
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.04
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126161985
N-[1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 3484539
N-[1-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 4239491
4-chloro-N-[(1S)-1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1305542
N-[(1R)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
CID 124545318
4-methoxy-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 3260625
N-[1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 3468923
4-chloro-N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 1287237
N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 124548161
N-[1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 3510247
N-[1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 4045084
N-[(1S)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126165268

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide?
The IUPAC name of N-[1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide (CID 5184900) is N-[1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide is CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1C(NC(=O)c1ccc(OC)cc1)C(C)C.
What is the InChIKey of N-[1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide?
The InChIKey is GKQLVRQHMGSONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3S/c1-5-30-22(21(15(2)3)27-23(32)16-9-11-19(33-4)12-10-16)28-29-24(30)34-14-20(31)26-18-8-6-7-17(25)13-18/h6-13,15,21H,5,14H2,1-4H3,(H,26,31)(H,27,32).
What are the key properties of N-[1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide?
N-[1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide has a molecular weight of 502.04 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide is sourced from PubChem (CID 5184900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).