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

C24H41N3O6S — CID 58297237

IUPAC3-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
SMILESCC(C)(NC[C@@H]1CCCN(S(C)(=O)=O)C1)C(=O)Cc1cc(C(C)(C)COC2CCCCO2)no1
InChIInChI=1S/C24H41N3O6S/c1-23(2,17-32-22-10-6-7-12-31-22)20-13-19(33-26-20)14-21(28)24(3,4)25-15-18-9-8-11-27(16-18)34(5,29)30/h13,18,22,25H,6-12,14-17H2,1-5H3/t18-,22?/m0/s1
InChIKeyPJJVEHFHJATGOY-HXBUSHRASA-N
MW499.67 g/mol
LogP2.65
Rot. Bonds11

About 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

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 (PubChem CID 58297237) has the molecular formula C24H41N3O6S and a molecular weight of 499.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID58297237
Molecular FormulaC24H41N3O6S
Molecular Weight499.67 g/mol
Exact Mass499.27
IUPAC Name3-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
SMILESCC(C)(NC[C@@H]1CCCN(S(C)(=O)=O)C1)C(=O)Cc1cc(C(C)(C)COC2CCCCO2)no1
InChIInChI=1S/C24H41N3O6S/c1-23(2,17-32-22-10-6-7-12-31-22)20-13-19(33-26-20)14-21(28)24(3,4)25-15-18-9-8-11-27(16-18)34(5,29)30/h13,18,22,25H,6-12,14-17H2,1-5H3/t18-,22?/m0/s1
InChIKeyPJJVEHFHJATGOY-HXBUSHRASA-N
XLogP2.65
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.67
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[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-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
3-(cyclopropylmethylamino)-1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methylbutan-2-one
CID 58297196
2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide
CID 71244440
1-[(2S)-1-(4-fluorophenyl)azetidin-2-yl]-2-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]ethanone
CID 147106092
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
2-(3-fluoropyrrolidin-1-yl)sulfanyl-2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide
CID 143964784
2-[4-(methanesulfinamido)piperidin-1-yl]-2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide
CID 70820859
1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone
CID 86339553
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(NC[C@@H]1CCCN(S(C)(=O)=O)C1)C(=O)Cc1cc(C(C)(C)COC2CCCCO2)no1.
What is the InChIKey of 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?
The InChIKey is PJJVEHFHJATGOY-HXBUSHRASA-N. The full InChI is InChI=1S/C24H41N3O6S/c1-23(2,17-32-22-10-6-7-12-31-22)20-13-19(33-26-20)14-21(28)24(3,4)25-15-18-9-8-11-27(16-18)34(5,29)30/h13,18,22,25H,6-12,14-17H2,1-5H3/t18-,22?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 499.67 g/mol, XLogP of 2.65, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58297237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).