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

C23H39N3O6S — CID 58297313

IUPAC3-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
SMILESCN([C@H]1CCN(S(C)(=O)=O)C1)C(C)(C)C(=O)Cc1cc(C(C)(C)COC2CCCCO2)no1
InChIInChI=1S/C23H39N3O6S/c1-22(2,16-31-21-9-7-8-12-30-21)19-13-18(32-24-19)14-20(27)23(3,4)25(5)17-10-11-26(15-17)33(6,28)29/h13,17,21H,7-12,14-16H2,1-6H3/t17-,21?/m0/s1
InChIKeyROXGXMHHERXDRP-PBVYKCSPSA-N
MW485.65 g/mol
LogP2.35
Rot. Bonds10

About 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

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 (PubChem CID 58297313) has the molecular formula C23H39N3O6S and a molecular weight of 485.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID58297313
Molecular FormulaC23H39N3O6S
Molecular Weight485.65 g/mol
Exact Mass485.26
IUPAC Name3-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
SMILESCN([C@H]1CCN(S(C)(=O)=O)C1)C(C)(C)C(=O)Cc1cc(C(C)(C)COC2CCCCO2)no1
InChIInChI=1S/C23H39N3O6S/c1-22(2,16-31-21-9-7-8-12-30-21)19-13-18(32-24-19)14-20(27)23(3,4)25(5)17-10-11-26(15-17)33(6,28)29/h13,17,21H,7-12,14-16H2,1-6H3/t17-,21?/m0/s1
InChIKeyROXGXMHHERXDRP-PBVYKCSPSA-N
XLogP2.35
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[[(3S)-1-methylsulfonylpiperidin-3-yl]methylamino]butan-2-one
CID 58297237
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
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-[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
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-[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
2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-2-[methyl-[2-(oxolan-3-yl)acetyl]amino]propanamide
CID 77477724

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN([C@H]1CCN(S(C)(=O)=O)C1)C(C)(C)C(=O)Cc1cc(C(C)(C)COC2CCCCO2)no1.
What is the InChIKey of 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?
The InChIKey is ROXGXMHHERXDRP-PBVYKCSPSA-N. The full InChI is InChI=1S/C23H39N3O6S/c1-22(2,16-31-21-9-7-8-12-30-21)19-13-18(32-24-19)14-20(27)23(3,4)25(5)17-10-11-26(15-17)33(6,28)29/h13,17,21H,7-12,14-16H2,1-6H3/t17-,21?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 485.65 g/mol, XLogP of 2.35, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58297313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).