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

C25H29Cl2N5O2S — CID 126359629

IUPAC2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H29Cl2N5O2S/c1-5-32-23(21(12-15(2)3)29-24(34)19-11-8-17(26)13-20(19)27)30-31-25(32)35-14-22(33)28-18-9-6-16(4)7-10-18/h6-11,13,15,21H,5,12,14H2,1-4H3,(H,28,33)(H,29,34)/t21-/m0/s1
InChIKeyYKAPEAQPWHGNMS-NRFANRHFSA-N
MW534.51 g/mol
LogP6.16
Rot. Bonds10

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

2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 126359629) has the molecular formula C25H29Cl2N5O2S and a molecular weight of 534.51 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
PubChem CID126359629
Molecular FormulaC25H29Cl2N5O2S
Molecular Weight534.51 g/mol
Exact Mass533.14
IUPAC Name2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H29Cl2N5O2S/c1-5-32-23(21(12-15(2)3)29-24(34)19-11-8-17(26)13-20(19)27)30-31-25(32)35-14-22(33)28-18-9-6-16(4)7-10-18/h6-11,13,15,21H,5,12,14H2,1-4H3,(H,28,33)(H,29,34)/t21-/m0/s1
InChIKeyYKAPEAQPWHGNMS-NRFANRHFSA-N
XLogP6.16
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-N-[1-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 2947394
2,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126347892
ethyl 4-[[2-[[5-[(1R)-1-[(2,4-dichlorobenzoyl)amino]-3-methylbutyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126357514
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126357427
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
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126360953
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-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2,4-dichlorobenzamide
CID 126370493
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126361705
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
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126358191
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126362111

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The IUPAC name of 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) is 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The InChIKey is YKAPEAQPWHGNMS-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29Cl2N5O2S/c1-5-32-23(21(12-15(2)3)29-24(34)19-11-8-17(26)13-20(19)27)30-31-25(32)35-14-22(33)28-18-9-6-16(4)7-10-18/h6-11,13,15,21H,5,12,14H2,1-4H3,(H,28,33)(H,29,34)/t21-/m0/s1.
What are the key properties of 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 534.51 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 126359629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).