1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(3-phenylpropylsulfonyl)butan-2-one

C21H29NO4S — CID 58287644

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(3-phenylpropylsulfonyl)butan-2-one
SMILESCC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)CCCc2ccccc2)no1
InChIInChI=1S/C21H29NO4S/c1-20(2,3)19-15-17(22-26-19)14-18(23)21(4,5)27(24,25)13-9-12-16-10-7-6-8-11-16/h6-8,10-11,15H,9,12-14H2,1-5H3
InChIKeyRCGBJPUDVIOGGV-UHFFFAOYSA-N
MW391.53 g/mol
LogP3.91
Rot. Bonds8

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(3-phenylpropylsulfonyl)butan-2-one

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(3-phenylpropylsulfonyl)butan-2-one (PubChem CID 58287644) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(3-phenylpropylsulfonyl)butan-2-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(3-phenylpropylsulfonyl)butan-2-one
PubChem CID58287644
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(3-phenylpropylsulfonyl)butan-2-one
SMILESCC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)CCCc2ccccc2)no1
InChIInChI=1S/C21H29NO4S/c1-20(2,3)19-15-17(22-26-19)14-18(23)21(4,5)27(24,25)13-9-12-16-10-7-6-8-11-16/h6-8,10-11,15H,9,12-14H2,1-5H3
InChIKeyRCGBJPUDVIOGGV-UHFFFAOYSA-N
XLogP3.91
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(3-phenylpropylsulfonyl)butan-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

N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-(3-phenylpropylsulfonyl)propanamide
CID 59704004
1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one
CID 58042586
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
CID 58374233
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-hydroxyphenyl)sulfonyl-3-methylbutan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methoxyphenyl)sulfonyl-3-methylbutan-2-one
CID 161325193
(2S)-2-[(5-tert-butyl-1,2-oxazol-3-yl)methylsulfonylamino]-3-phenylpropanoic acid
CID 122069352
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-phenylbutyl)urea
CID 108812470
N-[4-[2-(4-aminophenyl)ethyl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
CID 59420452
1-(3-tert-butylphenyl)-3-methyl-3-propylsulfonylbutan-2-one
CID 58287690
5-tert-butyl-3-[2-(4-iodophenyl)ethyl]-1,2-oxazole
CID 143052923
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxan-4-ylamino)butan-2-one
CID 58374250
2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol
CID 111435451
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one
CID 58198635

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(3-phenylpropylsulfonyl)butan-2-one?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(3-phenylpropylsulfonyl)butan-2-one (CID 58287644) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(3-phenylpropylsulfonyl)butan-2-one.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(3-phenylpropylsulfonyl)butan-2-one?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(3-phenylpropylsulfonyl)butan-2-one is CC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)CCCc2ccccc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(3-phenylpropylsulfonyl)butan-2-one?
The InChIKey is RCGBJPUDVIOGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-20(2,3)19-15-17(22-26-19)14-18(23)21(4,5)27(24,25)13-9-12-16-10-7-6-8-11-16/h6-8,10-11,15H,9,12-14H2,1-5H3.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(3-phenylpropylsulfonyl)butan-2-one?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(3-phenylpropylsulfonyl)butan-2-one has a molecular weight of 391.53 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(3-phenylpropylsulfonyl)butan-2-one is sourced from PubChem (CID 58287644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).