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

C25H41NO7S — CID 58042615

IUPAC3-[(4-methoxycyclohexyl)methylsulfonyl]-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one
SMILESCOC1CCC(CS(=O)(=O)C(C)(C)C(=O)Cc2cc(C(C)(C)COC3CCCCO3)no2)CC1
InChIInChI=1S/C25H41NO7S/c1-24(2,17-32-23-8-6-7-13-31-23)21-14-20(33-26-21)15-22(27)25(3,4)34(28,29)16-18-9-11-19(30-5)12-10-18/h14,18-19,23H,6-13,15-17H2,1-5H3
InChIKeyZAFIRNQWISGPIL-UHFFFAOYSA-N
MW499.67 g/mol
LogP4.01
Rot. Bonds11

About 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

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 (PubChem CID 58042615) has the molecular formula C25H41NO7S and a molecular weight of 499.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(4-methoxycyclohexyl)methylsulfonyl]-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one
PubChem CID58042615
Molecular FormulaC25H41NO7S
Molecular Weight499.67 g/mol
Exact Mass499.26
IUPAC Name3-[(4-methoxycyclohexyl)methylsulfonyl]-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one
SMILESCOC1CCC(CS(=O)(=O)C(C)(C)C(=O)Cc2cc(C(C)(C)COC3CCCCO3)no2)CC1
InChIInChI=1S/C25H41NO7S/c1-24(2,17-32-23-8-6-7-13-31-23)21-14-20(33-26-21)15-22(27)25(3,4)34(28,29)16-18-9-11-19(30-5)12-10-18/h14,18-19,23H,6-13,15-17H2,1-5H3
InChIKeyZAFIRNQWISGPIL-UHFFFAOYSA-N
XLogP4.01
TPSA104.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.67
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-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
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
3-(cyclobutylmethylsulfonyl)-3-methyl-1-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]butan-2-one
CID 58042581
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
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
3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methylamino]butan-2-one
CID 58297237
1-[3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one
CID 157302746
2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide
CID 71244440
3-(2,3-difluorophenyl)sulfanyl-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one
CID 58042616
3-methyl-3-(3-methylbutylsulfonyl)-1-[3-[1-(oxan-2-yloxymethyl)cyclopropyl]-1,2-oxazol-5-yl]butan-2-one
CID 58042661

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CCC(CS(=O)(=O)C(C)(C)C(=O)Cc2cc(C(C)(C)COC3CCCCO3)no2)CC1.
What is the InChIKey of 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?
The InChIKey is ZAFIRNQWISGPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO7S/c1-24(2,17-32-23-8-6-7-13-31-23)21-14-20(33-26-21)15-22(27)25(3,4)34(28,29)16-18-9-11-19(30-5)12-10-18/h14,18-19,23H,6-13,15-17H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 499.67 g/mol, XLogP of 4.01, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58042615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).