N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

C23H26N4O3S — CID 26346800

IUPACN-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)cc1
InChIInChI=1S/C23H26N4O3S/c1-29-19-11-9-18(10-12-19)22(28)24-14-21-25-26-23(31-16-20-8-5-13-30-20)27(21)15-17-6-3-2-4-7-17/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3,(H,24,28)/t20-/m1/s1
InChIKeyREYZXQMDRDTAER-HXUWFJFHSA-N
MW438.55 g/mol
LogP3.54
Rot. Bonds9

About N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 26346800) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
PubChem CID26346800
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)cc1
InChIInChI=1S/C23H26N4O3S/c1-29-19-11-9-18(10-12-19)22(28)24-14-21-25-26-23(31-16-20-8-5-13-30-20)27(21)15-17-6-3-2-4-7-17/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3,(H,24,28)/t20-/m1/s1
InChIKeyREYZXQMDRDTAER-HXUWFJFHSA-N
XLogP3.54
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide with MolForge

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Related Compounds

(E)-N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 26322110
N-[[4-benzyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 26324770
N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 45207502
N-[(4-benzyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
CID 7095937
N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-cyclopentylacetamide
CID 45205906
4-methoxy-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42168003
N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide
CID 45197956
N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide
CID 42430120
N-[[4-benzyl-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4275424
N-[[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827378
N-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9400725
N-[[4-benzyl-5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4199801

Frequently Asked Questions

What is the IUPAC name of N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 26346800) is N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)cc1.
What is the InChIKey of N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The InChIKey is REYZXQMDRDTAER-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-29-19-11-9-18(10-12-19)22(28)24-14-21-25-26-23(31-16-20-8-5-13-30-20)27(21)15-17-6-3-2-4-7-17/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3,(H,24,28)/t20-/m1/s1.
What are the key properties of N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 438.55 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 26346800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).