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

C25H25N5O4S — CID 40999046

IUPACN-[[4-(2,3-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2cccc(C)c2C)cc1
InChIInChI=1S/C25H25N5O4S/c1-16-6-4-7-20(17(16)2)30-22(14-26-24(32)21-8-5-13-34-21)28-29-25(30)35-15-23(31)27-18-9-11-19(33-3)12-10-18/h4-13H,14-15H2,1-3H3,(H,26,32)(H,27,31)
InChIKeyHNGBOUGXUVDTSB-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.15
Rot. Bonds9

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

N-[[4-(2,3-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 40999046) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[[4-(2,3-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(2,3-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID40999046
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC NameN-[[4-(2,3-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2cccc(C)c2C)cc1
InChIInChI=1S/C25H25N5O4S/c1-16-6-4-7-20(17(16)2)30-22(14-26-24(32)21-8-5-13-34-21)28-29-25(30)35-15-23(31)27-18-9-11-19(33-3)12-10-18/h4-13H,14-15H2,1-3H3,(H,26,32)(H,27,31)
InChIKeyHNGBOUGXUVDTSB-UHFFFAOYSA-N
XLogP4.15
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827314
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
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
ethyl 2-[[2-[[4-(2,3-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5064290
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 44911769
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 4111235
N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3488518
N-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 7085582
N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912613
3,4-dimethoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44911386
N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3891187
N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 40998957

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[4-(2,3-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 40999046) is N-[[4-(2,3-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-(2,3-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-(2,3-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2cccc(C)c2C)cc1.
What is the InChIKey of N-[[4-(2,3-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is HNGBOUGXUVDTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-16-6-4-7-20(17(16)2)30-22(14-26-24(32)21-8-5-13-34-21)28-29-25(30)35-15-23(31)27-18-9-11-19(33-3)12-10-18/h4-13H,14-15H2,1-3H3,(H,26,32)(H,27,31).
What are the key properties of N-[[4-(2,3-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[4-(2,3-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 491.57 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 40999046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).