4-[[4-[4-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole

C17H21F2N3O3S — CID 49429634

IUPAC4-[[4-[4-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CN1CCN(c2ccc(S(=O)(=O)C(F)F)cc2)CC1
InChIInChI=1S/C17H21F2N3O3S/c1-12-16(13(2)25-20-12)11-21-7-9-22(10-8-21)14-3-5-15(6-4-14)26(23,24)17(18)19/h3-6,17H,7-11H2,1-2H3
InChIKeyFZLNMXVSGQWLEC-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.61
Rot. Bonds5

About 4-[[4-[4-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole

4-[[4-[4-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 49429634) has the molecular formula C17H21F2N3O3S and a molecular weight of 385.44 g/mol. Its IUPAC name is 4-[[4-[4-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[4-[4-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
PubChem CID49429634
Molecular FormulaC17H21F2N3O3S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Name4-[[4-[4-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CN1CCN(c2ccc(S(=O)(=O)C(F)F)cc2)CC1
InChIInChI=1S/C17H21F2N3O3S/c1-12-16(13(2)25-20-12)11-21-7-9-22(10-8-21)14-3-5-15(6-4-14)26(23,24)17(18)19/h3-6,17H,7-11H2,1-2H3
InChIKeyFZLNMXVSGQWLEC-UHFFFAOYSA-N
XLogP2.61
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[4-[4-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole (CID 49429634) is 4-[[4-[4-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[4-[4-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[4-[4-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1CN1CCN(c2ccc(S(=O)(=O)C(F)F)cc2)CC1.
What is the InChIKey of 4-[[4-[4-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is FZLNMXVSGQWLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O3S/c1-12-16(13(2)25-20-12)11-21-7-9-22(10-8-21)14-3-5-15(6-4-14)26(23,24)17(18)19/h3-6,17H,7-11H2,1-2H3.
What are the key properties of 4-[[4-[4-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
4-[[4-[4-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 385.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 49429634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).