(4S)-4-[2-benzyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

C21H28N4O3 — CID 97451960

IUPAC(4S)-4-[2-benzyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1C[C@@H](c2nc(C3CCOCC3)nn2Cc2ccccc2)CC1=O
InChIInChI=1S/C21H28N4O3/c1-27-12-9-24-15-18(13-19(24)26)21-22-20(17-7-10-28-11-8-17)23-25(21)14-16-5-3-2-4-6-16/h2-6,17-18H,7-15H2,1H3/t18-/m0/s1
InChIKeyNDXDWWKRTUKGRE-SFHVURJKSA-N
MW384.48 g/mol
LogP2.18
Rot. Bonds7

About (4S)-4-[2-benzyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

(4S)-4-[2-benzyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 97451960) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (4S)-4-[2-benzyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[2-benzyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID97451960
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(4S)-4-[2-benzyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1C[C@@H](c2nc(C3CCOCC3)nn2Cc2ccccc2)CC1=O
InChIInChI=1S/C21H28N4O3/c1-27-12-9-24-15-18(13-19(24)26)21-22-20(17-7-10-28-11-8-17)23-25(21)14-16-5-3-2-4-6-16/h2-6,17-18H,7-15H2,1H3/t18-/m0/s1
InChIKeyNDXDWWKRTUKGRE-SFHVURJKSA-N
XLogP2.18
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[2-benzyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)-1-(2-methoxyethyl)pyrrolidin-2-one
CID 72897485
1-(2-methoxyethyl)-6-phenylazepan-2-one
CID 22293183
(4R)-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 99130341
(4S)-1-(2-methoxyethyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
CID 92717179
1-(2-methoxyethyl)-5-[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]piperidin-2-one
CID 72940900
(5S)-1-(2-methoxyethyl)-5-[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]piperidin-2-one
CID 97211071
1-(2-methoxyethyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108730979
(4R)-4-[2-(1-benzoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 95802308
(3R)-1-(2-methoxyethyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 94045996
3-[[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione
CID 72906414
4-(1-benzylbenzimidazol-2-yl)-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005702
(4R)-4-(1-benzylbenzimidazol-2-yl)-1-butylpyrrolidin-2-one
CID 39115868

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-benzyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[2-benzyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 97451960) is (4S)-4-[2-benzyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[2-benzyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[2-benzyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1C[C@@H](c2nc(C3CCOCC3)nn2Cc2ccccc2)CC1=O.
What is the InChIKey of (4S)-4-[2-benzyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is NDXDWWKRTUKGRE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-27-12-9-24-15-18(13-19(24)26)21-22-20(17-7-10-28-11-8-17)23-25(21)14-16-5-3-2-4-6-16/h2-6,17-18H,7-15H2,1H3/t18-/m0/s1.
What are the key properties of (4S)-4-[2-benzyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
(4S)-4-[2-benzyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 384.48 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-benzyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 97451960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).