N-[[4-(2,3-dimethylphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)sulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

C23H23N5O3S — CID 23796730

IUPACN-[[4-(2,3-dimethylphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)sulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(Sc3cc(C)on3)n2-c2cccc(C)c2C)cc1
InChIInChI=1S/C23H23N5O3S/c1-14-6-5-7-19(16(14)3)28-20(25-26-23(28)32-21-12-15(2)31-27-21)13-24-22(29)17-8-10-18(30-4)11-9-17/h5-12H,13H2,1-4H3,(H,24,29)
InChIKeyMJOVEFMSFFPSAZ-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.27
Rot. Bonds7

About N-[[4-(2,3-dimethylphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)sulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

N-[[4-(2,3-dimethylphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)sulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 23796730) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-[[4-(2,3-dimethylphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)sulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(2,3-dimethylphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)sulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
PubChem CID23796730
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC NameN-[[4-(2,3-dimethylphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)sulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(Sc3cc(C)on3)n2-c2cccc(C)c2C)cc1
InChIInChI=1S/C23H23N5O3S/c1-14-6-5-7-19(16(14)3)28-20(25-26-23(28)32-21-12-15(2)31-27-21)13-24-22(29)17-8-10-18(30-4)11-9-17/h5-12H,13H2,1-4H3,(H,24,29)
InChIKeyMJOVEFMSFFPSAZ-UHFFFAOYSA-N
XLogP4.27
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 7085582
N-[[5-butan-2-ylsulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 23934052
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827314
N-[[5-[(2R)-butan-2-yl]sulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 41048602
N-[[4-(2,3-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 40999046
N-[[4-(3-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827351
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827446
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 3516409
N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827452
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 44912733
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-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dimethylphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)sulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[4-(2,3-dimethylphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)sulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 23796730) is N-[[4-(2,3-dimethylphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)sulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[4-(2,3-dimethylphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)sulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[4-(2,3-dimethylphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)sulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(Sc3cc(C)on3)n2-c2cccc(C)c2C)cc1.
What is the InChIKey of N-[[4-(2,3-dimethylphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)sulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The InChIKey is MJOVEFMSFFPSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-14-6-5-7-19(16(14)3)28-20(25-26-23(28)32-21-12-15(2)31-27-21)13-24-22(29)17-8-10-18(30-4)11-9-17/h5-12H,13H2,1-4H3,(H,24,29).
What are the key properties of N-[[4-(2,3-dimethylphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)sulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
N-[[4-(2,3-dimethylphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)sulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 449.54 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dimethylphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)sulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 23796730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).