3-(cyclobutylmethylsulfonyl)-3-methyl-1-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]butan-2-one

C24H37NO6S — CID 58042581

IUPAC3-(cyclobutylmethylsulfonyl)-3-methyl-1-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]butan-2-one
SMILESCC(C)(C(=O)Cc1cc(C2(COC3CCCCO3)CCCC2)no1)S(=O)(=O)CC1CCC1
InChIInChI=1S/C24H37NO6S/c1-23(2,32(27,28)16-18-8-7-9-18)21(26)15-19-14-20(25-31-19)24(11-4-5-12-24)17-30-22-10-3-6-13-29-22/h14,18,22H,3-13,15-17H2,1-2H3
InChIKeyKBSBSUXXVDLDJQ-UHFFFAOYSA-N
MW467.63 g/mol
LogP4.13
Rot. Bonds10

About 3-(cyclobutylmethylsulfonyl)-3-methyl-1-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]butan-2-one

3-(cyclobutylmethylsulfonyl)-3-methyl-1-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]butan-2-one (PubChem CID 58042581) has the molecular formula C24H37NO6S and a molecular weight of 467.63 g/mol. Its IUPAC name is 3-(cyclobutylmethylsulfonyl)-3-methyl-1-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-(cyclobutylmethylsulfonyl)-3-methyl-1-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]butan-2-one
PubChem CID58042581
Molecular FormulaC24H37NO6S
Molecular Weight467.63 g/mol
Exact Mass467.23
IUPAC Name3-(cyclobutylmethylsulfonyl)-3-methyl-1-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]butan-2-one
SMILESCC(C)(C(=O)Cc1cc(C2(COC3CCCCO3)CCCC2)no1)S(=O)(=O)CC1CCC1
InChIInChI=1S/C24H37NO6S/c1-23(2,32(27,28)16-18-8-7-9-18)21(26)15-19-14-20(25-31-19)24(11-4-5-12-24)17-30-22-10-3-6-13-29-22/h14,18,22H,3-13,15-17H2,1-2H3
InChIKeyKBSBSUXXVDLDJQ-UHFFFAOYSA-N
XLogP4.13
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.63
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-3-(3-methylbutylsulfonyl)-1-[3-[1-(oxan-2-yloxymethyl)cyclopropyl]-1,2-oxazol-5-yl]butan-2-one
CID 58042661
3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one
CID 58042675
3-[(4-methoxycyclohexyl)methylsulfonyl]-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one
CID 58042615
2-methyl-N-[3-[1-(oxan-2-yloxymethyl)cyclohexyl]-1,2-oxazol-5-yl]-2-(oxan-4-ylsulfonyl)propanamide
CID 45110255
3-methyl-1-[3-[1-(2-methyl-1,3-oxazol-5-yl)cyclopentyl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one
CID 58201708
1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[[(2S)-oxan-2-yl]methylsulfonyl]butan-2-one
CID 58042627
2-methyl-2-[methyl(oxan-4-ylmethyl)amino]-N-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]propanamide
CID 58297315
3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one
CID 58042569
2-methyl-N-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide
CID 91453324
1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone
CID 86339553
2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-2-(oxan-4-ylmethylsulfonyl)propanamide
CID 59253303
3-[cyclopentyl(methyl)amino]-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one
CID 58297266

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethylsulfonyl)-3-methyl-1-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]butan-2-one?
The IUPAC name of 3-(cyclobutylmethylsulfonyl)-3-methyl-1-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]butan-2-one (CID 58042581) is 3-(cyclobutylmethylsulfonyl)-3-methyl-1-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]butan-2-one.
What is the SMILES notation for 3-(cyclobutylmethylsulfonyl)-3-methyl-1-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]butan-2-one?
The canonical SMILES for 3-(cyclobutylmethylsulfonyl)-3-methyl-1-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]butan-2-one is CC(C)(C(=O)Cc1cc(C2(COC3CCCCO3)CCCC2)no1)S(=O)(=O)CC1CCC1.
What is the InChIKey of 3-(cyclobutylmethylsulfonyl)-3-methyl-1-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]butan-2-one?
The InChIKey is KBSBSUXXVDLDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO6S/c1-23(2,32(27,28)16-18-8-7-9-18)21(26)15-19-14-20(25-31-19)24(11-4-5-12-24)17-30-22-10-3-6-13-29-22/h14,18,22H,3-13,15-17H2,1-2H3.
What are the key properties of 3-(cyclobutylmethylsulfonyl)-3-methyl-1-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]butan-2-one?
3-(cyclobutylmethylsulfonyl)-3-methyl-1-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]butan-2-one has a molecular weight of 467.63 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethylsulfonyl)-3-methyl-1-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]butan-2-one is sourced from PubChem (CID 58042581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).