2,4-dichloro-N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C23H20Cl2N6O2S2 — CID 3430715

IUPAC2,4-dichloro-N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccc(C)c(-n2c(CNC(=O)c3ccc(Cl)cc3Cl)nnc2SCC(=O)Nc2nccs2)c1
InChIInChI=1S/C23H20Cl2N6O2S2/c1-13-3-4-14(2)18(9-13)31-19(11-27-21(33)16-6-5-15(24)10-17(16)25)29-30-23(31)35-12-20(32)28-22-26-7-8-34-22/h3-10H,11-12H2,1-2H3,(H,27,33)(H,26,28,32)
InChIKeyIAFXRVXJBIGJJG-UHFFFAOYSA-N
MW547.49 g/mol
LogP5.31
Rot. Bonds8

About 2,4-dichloro-N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

2,4-dichloro-N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 3430715) has the molecular formula C23H20Cl2N6O2S2 and a molecular weight of 547.49 g/mol. Its IUPAC name is 2,4-dichloro-N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID3430715
Molecular FormulaC23H20Cl2N6O2S2
Molecular Weight547.49 g/mol
Exact Mass546.05
IUPAC Name2,4-dichloro-N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccc(C)c(-n2c(CNC(=O)c3ccc(Cl)cc3Cl)nnc2SCC(=O)Nc2nccs2)c1
InChIInChI=1S/C23H20Cl2N6O2S2/c1-13-3-4-14(2)18(9-13)31-19(11-27-21(33)16-6-5-15(24)10-17(16)25)29-30-23(31)35-12-20(32)28-22-26-7-8-34-22/h3-10H,11-12H2,1-2H3,(H,27,33)(H,26,28,32)
InChIKeyIAFXRVXJBIGJJG-UHFFFAOYSA-N
XLogP5.31
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.49
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,4-dichloro-N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide with MolForge

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Related Compounds

N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 4183601
N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 3497390
2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912084
2-chloro-N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide
CID 3432865
2-chloro-N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide
CID 5107132
2-chloro-N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide
CID 44912518
5-bromo-N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide
CID 4122171
2-chloro-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126335952
N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide
CID 4155830
2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912126
2,4-dichloro-N-[[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126361584
N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 4611385

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 3430715) is 2,4-dichloro-N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is Cc1ccc(C)c(-n2c(CNC(=O)c3ccc(Cl)cc3Cl)nnc2SCC(=O)Nc2nccs2)c1.
What is the InChIKey of 2,4-dichloro-N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is IAFXRVXJBIGJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O2S2/c1-13-3-4-14(2)18(9-13)31-19(11-27-21(33)16-6-5-15(24)10-17(16)25)29-30-23(31)35-12-20(32)28-22-26-7-8-34-22/h3-10H,11-12H2,1-2H3,(H,27,33)(H,26,28,32).
What are the key properties of 2,4-dichloro-N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
2,4-dichloro-N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 547.49 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 3430715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).