[(5S)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C16H21N3O4S — CID 97465323

IUPAC[(5S)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESC[C@@]1(C(=O)N2CCN(S(C)(=O)=O)CC2)CC(c2ccccc2)=NO1
InChIInChI=1S/C16H21N3O4S/c1-16(12-14(17-23-16)13-6-4-3-5-7-13)15(20)18-8-10-19(11-9-18)24(2,21)22/h3-7H,8-12H2,1-2H3/t16-/m0/s1
InChIKeyJRUJVCRWCVJHJG-INIZCTEOSA-N
MW351.43 g/mol
LogP0.67
Rot. Bonds3

About [(5S)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[(5S)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 97465323) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is [(5S)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(5S)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID97465323
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name[(5S)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESC[C@@]1(C(=O)N2CCN(S(C)(=O)=O)CC2)CC(c2ccccc2)=NO1
InChIInChI=1S/C16H21N3O4S/c1-16(12-14(17-23-16)13-6-4-3-5-7-13)15(20)18-8-10-19(11-9-18)24(2,21)22/h3-7H,8-12H2,1-2H3/t16-/m0/s1
InChIKeyJRUJVCRWCVJHJG-INIZCTEOSA-N
XLogP0.67
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(5S)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 97465323) is [(5S)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(5S)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(5S)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is C[C@@]1(C(=O)N2CCN(S(C)(=O)=O)CC2)CC(c2ccccc2)=NO1.
What is the InChIKey of [(5S)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is JRUJVCRWCVJHJG-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-16(12-14(17-23-16)13-6-4-3-5-7-13)15(20)18-8-10-19(11-9-18)24(2,21)22/h3-7H,8-12H2,1-2H3/t16-/m0/s1.
What are the key properties of [(5S)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(5S)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 351.43 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 97465323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).