2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

C25H30ClN5O3S — CID 126364065

IUPAC2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C25H30ClN5O3S/c1-5-31-23(20(14-16(2)3)28-24(33)17-10-6-7-11-18(17)26)29-30-25(31)35-15-22(32)27-19-12-8-9-13-21(19)34-4/h6-13,16,20H,5,14-15H2,1-4H3,(H,27,32)(H,28,33)/t20-/m0/s1
InChIKeyMGMGGMWSKJPSKQ-FQEVSTJZSA-N
MW516.07 g/mol
LogP5.21
Rot. Bonds11

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

2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 126364065) has the molecular formula C25H30ClN5O3S and a molecular weight of 516.07 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
PubChem CID126364065
Molecular FormulaC25H30ClN5O3S
Molecular Weight516.07 g/mol
Exact Mass515.18
IUPAC Name2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C25H30ClN5O3S/c1-5-31-23(20(14-16(2)3)28-24(33)17-10-6-7-11-18(17)26)29-30-25(31)35-15-22(32)27-19-12-8-9-13-21(19)34-4/h6-13,16,20H,5,14-15H2,1-4H3,(H,27,32)(H,28,33)/t20-/m0/s1
InChIKeyMGMGGMWSKJPSKQ-FQEVSTJZSA-N
XLogP5.21
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.07
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-chloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 2198102
2-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126370706
2,4-dichloro-N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126364130
2-chloro-N-[(1R)-1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126358871
2-chloro-N-[(1R)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126356604
2-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126369057
2,4-dichloro-N-[(1R)-1-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126359697
2-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126346817
2-chloro-N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126368748
2,4-dichloro-N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126351848
N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
CID 126351507

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The IUPAC name of 2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (CID 126364065) is 2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The InChIKey is MGMGGMWSKJPSKQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30ClN5O3S/c1-5-31-23(20(14-16(2)3)28-24(33)17-10-6-7-11-18(17)26)29-30-25(31)35-15-22(32)27-19-12-8-9-13-21(19)34-4/h6-13,16,20H,5,14-15H2,1-4H3,(H,27,32)(H,28,33)/t20-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 516.07 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 126364065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).