4-[4-[(1R)-1-(2,6-difluorophenyl)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole

C17H21F2N3O3S — CID 52673128

IUPAC4-[4-[(1R)-1-(2,6-difluorophenyl)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCN([C@H](C)c2c(F)cccc2F)CC1
InChIInChI=1S/C17H21F2N3O3S/c1-11-17(13(3)25-20-11)26(23,24)22-9-7-21(8-10-22)12(2)16-14(18)5-4-6-15(16)19/h4-6,12H,7-10H2,1-3H3/t12-/m1/s1
InChIKeyUEDSHXUYLRYMMP-GFCCVEGCSA-N
MW385.44 g/mol
LogP2.64
Rot. Bonds4

About 4-[4-[(1R)-1-(2,6-difluorophenyl)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole

4-[4-[(1R)-1-(2,6-difluorophenyl)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (PubChem CID 52673128) has the molecular formula C17H21F2N3O3S and a molecular weight of 385.44 g/mol. Its IUPAC name is 4-[4-[(1R)-1-(2,6-difluorophenyl)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[4-[(1R)-1-(2,6-difluorophenyl)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
PubChem CID52673128
Molecular FormulaC17H21F2N3O3S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Name4-[4-[(1R)-1-(2,6-difluorophenyl)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCN([C@H](C)c2c(F)cccc2F)CC1
InChIInChI=1S/C17H21F2N3O3S/c1-11-17(13(3)25-20-11)26(23,24)22-9-7-21(8-10-22)12(2)16-14(18)5-4-6-15(16)19/h4-6,12H,7-10H2,1-3H3/t12-/m1/s1
InChIKeyUEDSHXUYLRYMMP-GFCCVEGCSA-N
XLogP2.64
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethyl-4-[(4-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,2-oxazole
CID 30038844
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26545041
3,5-dimethyl-4-[4-[1-(1-phenyltetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1,2-oxazole
CID 60503033
4-[4-(2,6-dichlorophenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 113080468
3,5-dimethyl-4-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 113081207
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 5013931
1-[1-(2,6-difluorophenyl)ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 112840410
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 27364501
methyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate
CID 24602989
N-(3,4-difluorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide
CID 24541311
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[(1S,2R)-2-(2-fluorophenyl)cyclopropyl]methanone
CID 52543843
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 9150948

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-1-(2,6-difluorophenyl)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[4-[(1R)-1-(2,6-difluorophenyl)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (CID 52673128) is 4-[4-[(1R)-1-(2,6-difluorophenyl)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[4-[(1R)-1-(2,6-difluorophenyl)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[4-[(1R)-1-(2,6-difluorophenyl)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCN([C@H](C)c2c(F)cccc2F)CC1.
What is the InChIKey of 4-[4-[(1R)-1-(2,6-difluorophenyl)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The InChIKey is UEDSHXUYLRYMMP-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21F2N3O3S/c1-11-17(13(3)25-20-11)26(23,24)22-9-7-21(8-10-22)12(2)16-14(18)5-4-6-15(16)19/h4-6,12H,7-10H2,1-3H3/t12-/m1/s1.
What are the key properties of 4-[4-[(1R)-1-(2,6-difluorophenyl)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
4-[4-[(1R)-1-(2,6-difluorophenyl)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole has a molecular weight of 385.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-1-(2,6-difluorophenyl)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 52673128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).