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

C31H29N5O3S — CID 44912613

IUPACN-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc4ccccc34)n2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C31H29N5O3S/c1-20-11-12-21(2)27(17-20)36-28(18-32-30(38)26-10-6-8-22-7-4-5-9-25(22)26)34-35-31(36)40-19-29(37)33-23-13-15-24(39-3)16-14-23/h4-17H,18-19H2,1-3H3,(H,32,38)(H,33,37)
InChIKeyZNSNPTKLAIQACR-UHFFFAOYSA-N
MW551.67 g/mol
LogP5.71
Rot. Bonds9

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

N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide (PubChem CID 44912613) has the molecular formula C31H29N5O3S and a molecular weight of 551.67 g/mol. Its IUPAC name is N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
PubChem CID44912613
Molecular FormulaC31H29N5O3S
Molecular Weight551.67 g/mol
Exact Mass551.20
IUPAC NameN-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc4ccccc34)n2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C31H29N5O3S/c1-20-11-12-21(2)27(17-20)36-28(18-32-30(38)26-10-6-8-22-7-4-5-9-25(22)26)34-35-31(36)40-19-29(37)33-23-13-15-24(39-3)16-14-23/h4-17H,18-19H2,1-3H3,(H,32,38)(H,33,37)
InChIKeyZNSNPTKLAIQACR-UHFFFAOYSA-N
XLogP5.71
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 40998957
N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911835
N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912292
N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912629
N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 44912440
2-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912050
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
5-bromo-2-chloro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913025
N-[[4-(2,3-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide
CID 44912537
2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826676
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827314
N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40826812

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide (CID 44912613) is N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide is COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc4ccccc34)n2-c2cc(C)ccc2C)cc1.
What is the InChIKey of N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
The InChIKey is ZNSNPTKLAIQACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3S/c1-20-11-12-21(2)27(17-20)36-28(18-32-30(38)26-10-6-8-22-7-4-5-9-25(22)26)34-35-31(36)40-19-29(37)33-23-13-15-24(39-3)16-14-23/h4-17H,18-19H2,1-3H3,(H,32,38)(H,33,37).
What are the key properties of N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide has a molecular weight of 551.67 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 44912613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).