(2R)-N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C25H26N4O3S — CID 41123881

IUPAC(2R)-N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(OC)cc3)n2Cc2ccco2)cc1
InChIInChI=1S/C25H26N4O3S/c1-4-18-7-11-20(12-8-18)26-24(30)17(2)33-25-28-27-23(19-9-13-21(31-3)14-10-19)29(25)16-22-6-5-15-32-22/h5-15,17H,4,16H2,1-3H3,(H,26,30)/t17-/m1/s1
InChIKeyJSXBZCYVYFVOOX-QGZVFWFLSA-N
MW462.58 g/mol
LogP5.28
Rot. Bonds9

About (2R)-N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 41123881) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is (2R)-N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID41123881
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name(2R)-N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(OC)cc3)n2Cc2ccco2)cc1
InChIInChI=1S/C25H26N4O3S/c1-4-18-7-11-20(12-8-18)26-24(30)17(2)33-25-28-27-23(19-9-13-21(31-3)14-10-19)29(25)16-22-6-5-15-32-22/h5-15,17H,4,16H2,1-3H3,(H,26,30)/t17-/m1/s1
InChIKeyJSXBZCYVYFVOOX-QGZVFWFLSA-N
XLogP5.28
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112810848
N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 112812389
2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 42972912
(2R)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 1163087
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 16586930
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782588
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 45015339
2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 46621327
(2S)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 8543160
(2R)-N-carbamoyl-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2559909
N-(4-tert-butylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112785797
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014713

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 41123881) is (2R)-N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(OC)cc3)n2Cc2ccco2)cc1.
What is the InChIKey of (2R)-N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is JSXBZCYVYFVOOX-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-4-18-7-11-20(12-8-18)26-24(30)17(2)33-25-28-27-23(19-9-13-21(31-3)14-10-19)29(25)16-22-6-5-15-32-22/h5-15,17H,4,16H2,1-3H3,(H,26,30)/t17-/m1/s1.
What are the key properties of (2R)-N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 462.58 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 41123881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).