2-tert-butyl-5-(2,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine

C16H18F2N2O3S — CID 170510610

IUPAC2-tert-butyl-5-(2,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
SMILESCC(C)(C)c1nc2c(o1)CCN(S(=O)(=O)c1cc(F)ccc1F)C2
InChIInChI=1S/C16H18F2N2O3S/c1-16(2,3)15-19-12-9-20(7-6-13(12)23-15)24(21,22)14-8-10(17)4-5-11(14)18/h4-5,8H,6-7,9H2,1-3H3
InChIKeyPCJIXBWFINVGAT-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.00
Rot. Bonds2

About 2-tert-butyl-5-(2,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine

2-tert-butyl-5-(2,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine (PubChem CID 170510610) has the molecular formula C16H18F2N2O3S and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-tert-butyl-5-(2,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine.

Molecular Properties

Compound Name2-tert-butyl-5-(2,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
PubChem CID170510610
Molecular FormulaC16H18F2N2O3S
Molecular Weight356.39 g/mol
Exact Mass356.10
IUPAC Name2-tert-butyl-5-(2,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
SMILESCC(C)(C)c1nc2c(o1)CCN(S(=O)(=O)c1cc(F)ccc1F)C2
InChIInChI=1S/C16H18F2N2O3S/c1-16(2,3)15-19-12-9-20(7-6-13(12)23-15)24(21,22)14-8-10(17)4-5-11(14)18/h4-5,8H,6-7,9H2,1-3H3
InChIKeyPCJIXBWFINVGAT-UHFFFAOYSA-N
XLogP3.00
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169420041
2-tert-butyl-5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 170507987
5-(2,5-difluorophenyl)sulfonyl-2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169417013
5-(2-chloro-4-fluorophenyl)sulfonyl-2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169414199
methyl N-[5-(2,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90529220
1-(2,5-difluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377890
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 50947923
2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169414423
2-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 90542557
4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole
CID 53084878
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
CID 9194106
1-(5-bromo-3-methyl-2-pyridinyl)-4-(2,5-difluorophenyl)sulfonylpiperazine
CID 133373089

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(2,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
The IUPAC name of 2-tert-butyl-5-(2,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine (CID 170510610) is 2-tert-butyl-5-(2,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine.
What is the SMILES notation for 2-tert-butyl-5-(2,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
The canonical SMILES for 2-tert-butyl-5-(2,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine is CC(C)(C)c1nc2c(o1)CCN(S(=O)(=O)c1cc(F)ccc1F)C2.
What is the InChIKey of 2-tert-butyl-5-(2,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
The InChIKey is PCJIXBWFINVGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O3S/c1-16(2,3)15-19-12-9-20(7-6-13(12)23-15)24(21,22)14-8-10(17)4-5-11(14)18/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 2-tert-butyl-5-(2,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
2-tert-butyl-5-(2,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine has a molecular weight of 356.39 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(2,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine is sourced from PubChem (CID 170510610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).