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

C22H35NO6S — CID 58042661

IUPAC3-methyl-3-(3-methylbutylsulfonyl)-1-[3-[1-(oxan-2-yloxymethyl)cyclopropyl]-1,2-oxazol-5-yl]butan-2-one
SMILESCC(C)CCS(=O)(=O)C(C)(C)C(=O)Cc1cc(C2(COC3CCCCO3)CC2)no1
InChIInChI=1S/C22H35NO6S/c1-16(2)8-12-30(25,26)21(3,4)19(24)14-17-13-18(23-29-17)22(9-10-22)15-28-20-7-5-6-11-27-20/h13,16,20H,5-12,14-15H2,1-4H3
InChIKeyKTQUKFSBVWPASJ-UHFFFAOYSA-N
MW441.59 g/mol
LogP3.60
Rot. Bonds11

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

3-methyl-3-(3-methylbutylsulfonyl)-1-[3-[1-(oxan-2-yloxymethyl)cyclopropyl]-1,2-oxazol-5-yl]butan-2-one (PubChem CID 58042661) has the molecular formula C22H35NO6S and a molecular weight of 441.59 g/mol. Its IUPAC name is 3-methyl-3-(3-methylbutylsulfonyl)-1-[3-[1-(oxan-2-yloxymethyl)cyclopropyl]-1,2-oxazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-3-(3-methylbutylsulfonyl)-1-[3-[1-(oxan-2-yloxymethyl)cyclopropyl]-1,2-oxazol-5-yl]butan-2-one
PubChem CID58042661
Molecular FormulaC22H35NO6S
Molecular Weight441.59 g/mol
Exact Mass441.22
IUPAC Name3-methyl-3-(3-methylbutylsulfonyl)-1-[3-[1-(oxan-2-yloxymethyl)cyclopropyl]-1,2-oxazol-5-yl]butan-2-one
SMILESCC(C)CCS(=O)(=O)C(C)(C)C(=O)Cc1cc(C2(COC3CCCCO3)CC2)no1
InChIInChI=1S/C22H35NO6S/c1-16(2)8-12-30(25,26)21(3,4)19(24)14-17-13-18(23-29-17)22(9-10-22)15-28-20-7-5-6-11-27-20/h13,16,20H,5-12,14-15H2,1-4H3
InChIKeyKTQUKFSBVWPASJ-UHFFFAOYSA-N
XLogP3.60
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(cyclobutylmethylsulfonyl)-3-methyl-1-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]butan-2-one
CID 58042581
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
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
2-methyl-N-[3-[1-(oxan-2-yloxymethyl)cyclohexyl]-1,2-oxazol-5-yl]-2-(oxan-4-ylsulfonyl)propanamide
CID 45110255
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
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
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]propanamide
CID 71244440
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
3-methyl-3-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one
CID 58297313

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3-methylbutylsulfonyl)-1-[3-[1-(oxan-2-yloxymethyl)cyclopropyl]-1,2-oxazol-5-yl]butan-2-one?
The IUPAC name of 3-methyl-3-(3-methylbutylsulfonyl)-1-[3-[1-(oxan-2-yloxymethyl)cyclopropyl]-1,2-oxazol-5-yl]butan-2-one (CID 58042661) is 3-methyl-3-(3-methylbutylsulfonyl)-1-[3-[1-(oxan-2-yloxymethyl)cyclopropyl]-1,2-oxazol-5-yl]butan-2-one.
What is the SMILES notation for 3-methyl-3-(3-methylbutylsulfonyl)-1-[3-[1-(oxan-2-yloxymethyl)cyclopropyl]-1,2-oxazol-5-yl]butan-2-one?
The canonical SMILES for 3-methyl-3-(3-methylbutylsulfonyl)-1-[3-[1-(oxan-2-yloxymethyl)cyclopropyl]-1,2-oxazol-5-yl]butan-2-one is CC(C)CCS(=O)(=O)C(C)(C)C(=O)Cc1cc(C2(COC3CCCCO3)CC2)no1.
What is the InChIKey of 3-methyl-3-(3-methylbutylsulfonyl)-1-[3-[1-(oxan-2-yloxymethyl)cyclopropyl]-1,2-oxazol-5-yl]butan-2-one?
The InChIKey is KTQUKFSBVWPASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO6S/c1-16(2)8-12-30(25,26)21(3,4)19(24)14-17-13-18(23-29-17)22(9-10-22)15-28-20-7-5-6-11-27-20/h13,16,20H,5-12,14-15H2,1-4H3.
What are the key properties of 3-methyl-3-(3-methylbutylsulfonyl)-1-[3-[1-(oxan-2-yloxymethyl)cyclopropyl]-1,2-oxazol-5-yl]butan-2-one?
3-methyl-3-(3-methylbutylsulfonyl)-1-[3-[1-(oxan-2-yloxymethyl)cyclopropyl]-1,2-oxazol-5-yl]butan-2-one has a molecular weight of 441.59 g/mol, XLogP of 3.60, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3-methylbutylsulfonyl)-1-[3-[1-(oxan-2-yloxymethyl)cyclopropyl]-1,2-oxazol-5-yl]butan-2-one is sourced from PubChem (CID 58042661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).