2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone

C22H29N3O4 — CID 108568669

IUPAC2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3cc(C)on3)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C22H29N3O4/c1-15-6-7-19(17(12-15)22(3,4)5)28-14-20(26)24-8-10-25(11-9-24)21(27)18-13-16(2)29-23-18/h6-7,12-13H,8-11,14H2,1-5H3
InChIKeySFMHEXGSXGYCRF-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.95
Rot. Bonds4

About 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone

2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone (PubChem CID 108568669) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone
PubChem CID108568669
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3cc(C)on3)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C22H29N3O4/c1-15-6-7-19(17(12-15)22(3,4)5)28-14-20(26)24-8-10-25(11-9-24)21(27)18-13-16(2)29-23-18/h6-7,12-13H,8-11,14H2,1-5H3
InChIKeySFMHEXGSXGYCRF-UHFFFAOYSA-N
XLogP2.95
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546462
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108535649
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108546454
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110645731
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545179
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone
CID 108763859
(E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 108568664
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108546453
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110714939
4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one
CID 108569080
N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3,3-dimethylbutanamide
CID 108564984
2,2-dimethyl-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one
CID 110328421

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone (CID 108568669) is 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCN(C(=O)c3cc(C)on3)CC2)c(C(C)(C)C)c1.
What is the InChIKey of 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is SFMHEXGSXGYCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-15-6-7-19(17(12-15)22(3,4)5)28-14-20(26)24-8-10-25(11-9-24)21(27)18-13-16(2)29-23-18/h6-7,12-13H,8-11,14H2,1-5H3.
What are the key properties of 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone?
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 399.49 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 108568669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).