5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine

C18H22ClFN2O3S — CID 169415039

IUPAC5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
SMILESCC(C)CCc1nc2c(o1)CCN(S(=O)(=O)Cc1ccc(Cl)cc1F)C2
InChIInChI=1S/C18H22ClFN2O3S/c1-12(2)3-6-18-21-16-10-22(8-7-17(16)25-18)26(23,24)11-13-4-5-14(19)9-15(13)20/h4-5,9,12H,3,6-8,10-11H2,1-2H3
InChIKeyVDWDLVWGZBUTDS-UHFFFAOYSA-N
MW400.90 g/mol
LogP3.94
Rot. Bonds6

About 5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine

5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine (PubChem CID 169415039) has the molecular formula C18H22ClFN2O3S and a molecular weight of 400.90 g/mol. Its IUPAC name is 5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine.

Molecular Properties

Compound Name5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
PubChem CID169415039
Molecular FormulaC18H22ClFN2O3S
Molecular Weight400.90 g/mol
Exact Mass400.10
IUPAC Name5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
SMILESCC(C)CCc1nc2c(o1)CCN(S(=O)(=O)Cc1ccc(Cl)cc1F)C2
InChIInChI=1S/C18H22ClFN2O3S/c1-12(2)3-6-18-21-16-10-22(8-7-17(16)25-18)26(23,24)11-13-4-5-14(19)9-15(13)20/h4-5,9,12H,3,6-8,10-11H2,1-2H3
InChIKeyVDWDLVWGZBUTDS-UHFFFAOYSA-N
XLogP3.94
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2,5-difluorophenyl)sulfonyl-2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169417013
5-[(2-fluorophenyl)methylsulfonyl]-2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169422441
2-benzyl-5-methylsulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169416004
1-[(4-chloro-2-fluorophenyl)methylsulfonyl]-3-methoxypiperidine
CID 131915808
1H-indol-7-yl-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 169421964
7-fluoro-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 131962891
3-[2-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 170506205
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-(2,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 170510610
(5R)-5-[2-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl]pyrrolidin-2-one
CID 170505726
2-(3-chlorophenoxy)-1-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
CID 169412479
2-(3-chlorophenoxy)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
CID 169413425

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
The IUPAC name of 5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine (CID 169415039) is 5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine.
What is the SMILES notation for 5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
The canonical SMILES for 5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine is CC(C)CCc1nc2c(o1)CCN(S(=O)(=O)Cc1ccc(Cl)cc1F)C2.
What is the InChIKey of 5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
The InChIKey is VDWDLVWGZBUTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O3S/c1-12(2)3-6-18-21-16-10-22(8-7-17(16)25-18)26(23,24)11-13-4-5-14(19)9-15(13)20/h4-5,9,12H,3,6-8,10-11H2,1-2H3.
What are the key properties of 5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine has a molecular weight of 400.90 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine is sourced from PubChem (CID 169415039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).