(3S)-4-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-ethyl-3-methylpiperazin-2-one

C20H27N3O4 — CID 25278696

IUPAC(3S)-4-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-ethyl-3-methylpiperazin-2-one
SMILESCCN1CCN(Cc2nc(-c3cccc(OC)c3OC)oc2C)[C@@H](C)C1=O
InChIInChI=1S/C20H27N3O4/c1-6-22-10-11-23(13(2)20(22)24)12-16-14(3)27-19(21-16)15-8-7-9-17(25-4)18(15)26-5/h7-9,13H,6,10-12H2,1-5H3/t13-/m0/s1
InChIKeyYATCLWDTOHQDMX-ZDUSSCGKSA-N
MW373.45 g/mol
LogP2.72
Rot. Bonds6

About (3S)-4-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-ethyl-3-methylpiperazin-2-one

(3S)-4-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-ethyl-3-methylpiperazin-2-one (PubChem CID 25278696) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is (3S)-4-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-ethyl-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-ethyl-3-methylpiperazin-2-one
PubChem CID25278696
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name(3S)-4-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-ethyl-3-methylpiperazin-2-one
SMILESCCN1CCN(Cc2nc(-c3cccc(OC)c3OC)oc2C)[C@@H](C)C1=O
InChIInChI=1S/C20H27N3O4/c1-6-22-10-11-23(13(2)20(22)24)12-16-14(3)27-19(21-16)15-8-7-9-17(25-4)18(15)26-5/h7-9,13H,6,10-12H2,1-5H3/t13-/m0/s1
InChIKeyYATCLWDTOHQDMX-ZDUSSCGKSA-N
XLogP2.72
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 42286543
2-(2,3-dimethoxyphenyl)-5-methyl-4-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole
CID 45179469
(3R)-4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one
CID 95872581
(3aR,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98314328
(3aS,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98314330
(2S,6R)-4-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-2,6-dimethylmorpholine
CID 26280342
4-[[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazole
CID 28685330
[1-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]methanol
CID 45170995
3-[(2R)-1-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135890208
2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-4-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-oxazole
CID 29257296
2-(4-methoxynaphthalen-1-yl)-5-methyl-4-[(3-methylpiperazin-1-yl)methyl]-1,3-oxazole
CID 56739301
1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide
CID 53089055

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-ethyl-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-ethyl-3-methylpiperazin-2-one (CID 25278696) is (3S)-4-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-ethyl-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-ethyl-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-ethyl-3-methylpiperazin-2-one is CCN1CCN(Cc2nc(-c3cccc(OC)c3OC)oc2C)[C@@H](C)C1=O.
What is the InChIKey of (3S)-4-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-ethyl-3-methylpiperazin-2-one?
The InChIKey is YATCLWDTOHQDMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-6-22-10-11-23(13(2)20(22)24)12-16-14(3)27-19(21-16)15-8-7-9-17(25-4)18(15)26-5/h7-9,13H,6,10-12H2,1-5H3/t13-/m0/s1.
What are the key properties of (3S)-4-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-ethyl-3-methylpiperazin-2-one?
(3S)-4-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-ethyl-3-methylpiperazin-2-one has a molecular weight of 373.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-ethyl-3-methylpiperazin-2-one is sourced from PubChem (CID 25278696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).