(E)-N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide

C25H28N4O3S — CID 26322110

IUPAC(E)-N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)cc1
InChIInChI=1S/C25H28N4O3S/c1-31-21-12-9-19(10-13-21)11-14-24(30)26-16-23-27-28-25(33-18-22-8-5-15-32-22)29(23)17-20-6-3-2-4-7-20/h2-4,6-7,9-14,22H,5,8,15-18H2,1H3,(H,26,30)/b14-11+/t22-/m1/s1
InChIKeyVNGZNMSGRGIJAS-YDYPUGOESA-N
MW464.59 g/mol
LogP3.94
Rot. Bonds10

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

(E)-N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 26322110) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is (E)-N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID26322110
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name(E)-N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)cc1
InChIInChI=1S/C25H28N4O3S/c1-31-21-12-9-19(10-13-21)11-14-24(30)26-16-23-27-28-25(33-18-22-8-5-15-32-22)29(23)17-20-6-3-2-4-7-20/h2-4,6-7,9-14,22H,5,8,15-18H2,1H3,(H,26,30)/b14-11+/t22-/m1/s1
InChIKeyVNGZNMSGRGIJAS-YDYPUGOESA-N
XLogP3.94
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 26346800
N-[[4-benzyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 26324770
(E)-3-(4-methoxyphenyl)-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]prop-2-enamide
CID 26320421
N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-cyclopentylacetamide
CID 45205906
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-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide
CID 42430120
N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide
CID 45197956
3-[(4-methoxyphenoxy)methyl]-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40657497
N-[(4-benzyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
CID 7095937
4-methoxy-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42168003
N-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9400725
(E)-3-(1-benzyltriazol-4-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 46481869

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (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) is (E)-N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)cc1.
What is the InChIKey of (E)-N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is VNGZNMSGRGIJAS-YDYPUGOESA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-31-21-12-9-19(10-13-21)11-14-24(30)26-16-23-27-28-25(33-18-22-8-5-15-32-22)29(23)17-20-6-3-2-4-7-20/h2-4,6-7,9-14,22H,5,8,15-18H2,1H3,(H,26,30)/b14-11+/t22-/m1/s1.
What are the key properties of (E)-N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 464.59 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 26322110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).