[5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone

C22H31N3O4 — CID 49025532

IUPAC[5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3CCN(CCC(C)(C)C)CC3)no2)c1
InChIInChI=1S/C22H31N3O4/c1-22(2,3)8-9-24-10-12-25(13-11-24)21(26)18-15-20(29-23-18)17-14-16(27-4)6-7-19(17)28-5/h6-7,14-15H,8-13H2,1-5H3
InChIKeyDCTCYSLBBPIFLN-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.55
Rot. Bonds6

About [5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone

[5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone (PubChem CID 49025532) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is [5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone
PubChem CID49025532
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name[5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3CCN(CCC(C)(C)C)CC3)no2)c1
InChIInChI=1S/C22H31N3O4/c1-22(2,3)8-9-24-10-12-25(13-11-24)21(26)18-15-20(29-23-18)17-14-16(27-4)6-7-19(17)28-5/h6-7,14-15H,8-13H2,1-5H3
InChIKeyDCTCYSLBBPIFLN-UHFFFAOYSA-N
XLogP3.55
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone 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-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
CID 112844802
ethyl 5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxylate
CID 154791670
[5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 49028493
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[5-(2-methoxyphenyl)-1,2-oxazol-3-yl]methanone
CID 37317671
5-(5-tert-butyl-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 93189808
tert-butyl 4-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate
CID 110312683
N-[[5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-N-methylacetamide
CID 42823000
[5-(furan-2-yl)-1,2-oxazol-3-yl]-[4-[3-(2-methoxyphenyl)propyl]piperazin-1-yl]methanone
CID 110356563
5-(2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 16792916
5-(2,5-dimethoxyphenyl)-N-(1-methoxypropan-2-yl)-1,2-oxazole-3-carboxamide
CID 3674837
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-pyrrolidin-1-ylmethanone
CID 22427421
5-(2,5-dimethoxyphenyl)-N-pyridin-4-yl-1,2-oxazole-3-carboxamide
CID 49016837

Frequently Asked Questions

What is the IUPAC name of [5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone (CID 49025532) is [5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone is COc1ccc(OC)c(-c2cc(C(=O)N3CCN(CCC(C)(C)C)CC3)no2)c1.
What is the InChIKey of [5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone?
The InChIKey is DCTCYSLBBPIFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-22(2,3)8-9-24-10-12-25(13-11-24)21(26)18-15-20(29-23-18)17-14-16(27-4)6-7-19(17)28-5/h6-7,14-15H,8-13H2,1-5H3.
What are the key properties of [5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone?
[5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone has a molecular weight of 401.51 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone is sourced from PubChem (CID 49025532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).