N-[[4-(3,4-dichlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide

C30H25Cl2N5O2S — CID 44911548

IUPACN-[[4-(3,4-dichlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3cccc4ccccc34)n2-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C30H25Cl2N5O2S/c1-18-10-11-19(2)26(14-18)34-28(38)17-40-30-36-35-27(37(30)21-12-13-24(31)25(32)15-21)16-33-29(39)23-9-5-7-20-6-3-4-8-22(20)23/h3-15H,16-17H2,1-2H3,(H,33,39)(H,34,38)
InChIKeyUDQWBOFJTNNQLV-UHFFFAOYSA-N
MW590.54 g/mol
LogP7.00
Rot. Bonds8

About N-[[4-(3,4-dichlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide

N-[[4-(3,4-dichlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide (PubChem CID 44911548) has the molecular formula C30H25Cl2N5O2S and a molecular weight of 590.54 g/mol. Its IUPAC name is N-[[4-(3,4-dichlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(3,4-dichlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
PubChem CID44911548
Molecular FormulaC30H25Cl2N5O2S
Molecular Weight590.54 g/mol
Exact Mass589.11
IUPAC NameN-[[4-(3,4-dichlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3cccc4ccccc34)n2-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C30H25Cl2N5O2S/c1-18-10-11-19(2)26(14-18)34-28(38)17-40-30-36-35-27(37(30)21-12-13-24(31)25(32)15-21)16-33-29(39)23-9-5-7-20-6-3-4-8-22(20)23/h3-15H,16-17H2,1-2H3,(H,33,39)(H,34,38)
InChIKeyUDQWBOFJTNNQLV-UHFFFAOYSA-N
XLogP7.00
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.54
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910965
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912274
2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912084
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 40998905
N-[[4-(3,4-dichlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44910726
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 20865110
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
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
5-bromo-2-chloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913072
N-[[4-(3,4-dichlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44911094
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912271
N-[[4-(3-chlorophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 4186937

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dichlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[4-(3,4-dichlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide (CID 44911548) is N-[[4-(3,4-dichlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[4-(3,4-dichlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[4-(3,4-dichlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide is Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3cccc4ccccc34)n2-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[[4-(3,4-dichlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
The InChIKey is UDQWBOFJTNNQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N5O2S/c1-18-10-11-19(2)26(14-18)34-28(38)17-40-30-36-35-27(37(30)21-12-13-24(31)25(32)15-21)16-33-29(39)23-9-5-7-20-6-3-4-8-22(20)23/h3-15H,16-17H2,1-2H3,(H,33,39)(H,34,38).
What are the key properties of N-[[4-(3,4-dichlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
N-[[4-(3,4-dichlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide has a molecular weight of 590.54 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dichlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 44911548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).