N-[[4-(2-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

C27H26ClN5O3S — CID 44911874

IUPACN-[[4-(2-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2ccccc2Cl)cc1
InChIInChI=1S/C27H26ClN5O3S/c1-17-8-9-18(2)22(14-17)30-25(34)16-37-27-32-31-24(33(27)23-7-5-4-6-21(23)28)15-29-26(35)19-10-12-20(36-3)13-11-19/h4-14H,15-16H2,1-3H3,(H,29,35)(H,30,34)
InChIKeyFSWGDCZGRQZKNL-UHFFFAOYSA-N
MW536.06 g/mol
LogP5.21
Rot. Bonds9

About N-[[4-(2-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

N-[[4-(2-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 44911874) has the molecular formula C27H26ClN5O3S and a molecular weight of 536.06 g/mol. Its IUPAC name is N-[[4-(2-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(2-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
PubChem CID44911874
Molecular FormulaC27H26ClN5O3S
Molecular Weight536.06 g/mol
Exact Mass535.14
IUPAC NameN-[[4-(2-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2ccccc2Cl)cc1
InChIInChI=1S/C27H26ClN5O3S/c1-17-8-9-18(2)22(14-17)30-25(34)16-37-27-32-31-24(33(27)23-7-5-4-6-21(23)28)15-29-26(35)19-10-12-20(36-3)13-11-19/h4-14H,15-16H2,1-3H3,(H,29,35)(H,30,34)
InChIKeyFSWGDCZGRQZKNL-UHFFFAOYSA-N
XLogP5.21
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.06
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(2-chlorophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911869
N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911871
4-butoxy-N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912656
N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44913136
N-[[4-(3-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 44911719
N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911835
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827314
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827446
N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3441726
4-butoxy-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912664
N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911898
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 40998905

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[4-(2-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 44911874) is N-[[4-(2-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[4-(2-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[4-(2-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2ccccc2Cl)cc1.
What is the InChIKey of N-[[4-(2-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The InChIKey is FSWGDCZGRQZKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O3S/c1-17-8-9-18(2)22(14-17)30-25(34)16-37-27-32-31-24(33(27)23-7-5-4-6-21(23)28)15-29-26(35)19-10-12-20(36-3)13-11-19/h4-14H,15-16H2,1-3H3,(H,29,35)(H,30,34).
What are the key properties of N-[[4-(2-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
N-[[4-(2-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 536.06 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 44911874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).