(4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide

C25H30N4O3S — CID 25293273

IUPAC(4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
SMILESCOc1ccc(-n2c(CNC(=O)[C@@H]3CCOC(C)(C)C3)nnc2SCc2ccccc2)cc1
InChIInChI=1S/C25H30N4O3S/c1-25(2)15-19(13-14-32-25)23(30)26-16-22-27-28-24(33-17-18-7-5-4-6-8-18)29(22)20-9-11-21(31-3)12-10-20/h4-12,19H,13-17H2,1-3H3,(H,26,30)/t19-/m1/s1
InChIKeyTVODJAWZYBRBLZ-LJQANCHMSA-N
MW466.61 g/mol
LogP4.39
Rot. Bonds8

About (4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide

(4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide (PubChem CID 25293273) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is (4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
PubChem CID25293273
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name(4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
SMILESCOc1ccc(-n2c(CNC(=O)[C@@H]3CCOC(C)(C)C3)nnc2SCc2ccccc2)cc1
InChIInChI=1S/C25H30N4O3S/c1-25(2)15-19(13-14-32-25)23(30)26-16-22-27-28-24(33-17-18-7-5-4-6-8-18)29(22)20-9-11-21(31-3)12-10-20/h4-12,19H,13-17H2,1-3H3,(H,26,30)/t19-/m1/s1
InChIKeyTVODJAWZYBRBLZ-LJQANCHMSA-N
XLogP4.39
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 42472942
(4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 26278371
(4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 26361469
N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyloxane-4-carboxamide
CID 45205274
(4S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 42171044
(4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide
CID 26342023
N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanecarboxamide
CID 4555167
N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 26327747
(E)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 42480423
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4584215
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 44914305
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 45239061

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
The IUPAC name of (4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide (CID 25293273) is (4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide.
What is the SMILES notation for (4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
The canonical SMILES for (4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide is COc1ccc(-n2c(CNC(=O)[C@@H]3CCOC(C)(C)C3)nnc2SCc2ccccc2)cc1.
What is the InChIKey of (4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
The InChIKey is TVODJAWZYBRBLZ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-25(2)15-19(13-14-32-25)23(30)26-16-22-27-28-24(33-17-18-7-5-4-6-8-18)29(22)20-9-11-21(31-3)12-10-20/h4-12,19H,13-17H2,1-3H3,(H,26,30)/t19-/m1/s1.
What are the key properties of (4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
(4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide is sourced from PubChem (CID 25293273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).