3-chloro-2-fluoro-6-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazol-4-yl]aniline;methane

C16H19ClFN3OS — CID 167513101

IUPAC3-chloro-2-fluoro-6-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazol-4-yl]aniline;methane
SMILESC.Nc1c(-c2csc(N3C4CCC3COC4)n2)ccc(Cl)c1F
InChIInChI=1S/C15H15ClFN3OS.CH4/c16-11-4-3-10(14(18)13(11)17)12-7-22-15(19-12)20-8-1-2-9(20)6-21-5-8;/h3-4,7-9H,1-2,5-6,18H2;1H4
InChIKeyUDSBICDPNMNVGO-UHFFFAOYSA-N
MW355.87 g/mol
LogP4.19
Rot. Bonds2

About 3-chloro-2-fluoro-6-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazol-4-yl]aniline;methane

3-chloro-2-fluoro-6-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazol-4-yl]aniline;methane (PubChem CID 167513101) has the molecular formula C16H19ClFN3OS and a molecular weight of 355.87 g/mol. Its IUPAC name is 3-chloro-2-fluoro-6-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazol-4-yl]aniline;methane.

Molecular Properties

Compound Name3-chloro-2-fluoro-6-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazol-4-yl]aniline;methane
PubChem CID167513101
Molecular FormulaC16H19ClFN3OS
Molecular Weight355.87 g/mol
Exact Mass355.09
IUPAC Name3-chloro-2-fluoro-6-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazol-4-yl]aniline;methane
SMILESC.Nc1c(-c2csc(N3C4CCC3COC4)n2)ccc(Cl)c1F
InChIInChI=1S/C15H15ClFN3OS.CH4/c16-11-4-3-10(14(18)13(11)17)12-7-22-15(19-12)20-8-1-2-9(20)6-21-5-8;/h3-4,7-9H,1-2,5-6,18H2;1H4
InChIKeyUDSBICDPNMNVGO-UHFFFAOYSA-N
XLogP4.19
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

8-[4-(3,4-difluoro-2-methylphenyl)-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 167513128
2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole
CID 174340204
2-(9-azabicyclo[3.3.1]nonan-9-yl)-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole
CID 174340239
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(1R,5S)-8-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-1,2-oxazole
CID 155631346
2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)aniline
CID 167513347
(1R,5S)-8-[4-(4,5-dibromoimidazol-1-yl)-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 146308591
3,6-dichloro-2-fluoroaniline
CID 46737655
1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 623279
5-chloro-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine
CID 128729122
4-[4-(3-fluoro-4-pyridinyl)-1,3-thiazol-2-yl]morpholine
CID 122154747
4-[4-[2-(6-chloropyridazin-3-yl)oxy-3,4-difluorophenyl]-1,3-thiazol-2-yl]morpholine
CID 167513296
4-[2-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-2-carboxylic acid
CID 155227362

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-6-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazol-4-yl]aniline;methane?
The IUPAC name of 3-chloro-2-fluoro-6-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazol-4-yl]aniline;methane (CID 167513101) is 3-chloro-2-fluoro-6-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazol-4-yl]aniline;methane.
What is the SMILES notation for 3-chloro-2-fluoro-6-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazol-4-yl]aniline;methane?
The canonical SMILES for 3-chloro-2-fluoro-6-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazol-4-yl]aniline;methane is C.Nc1c(-c2csc(N3C4CCC3COC4)n2)ccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-6-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazol-4-yl]aniline;methane?
The InChIKey is UDSBICDPNMNVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3OS.CH4/c16-11-4-3-10(14(18)13(11)17)12-7-22-15(19-12)20-8-1-2-9(20)6-21-5-8;/h3-4,7-9H,1-2,5-6,18H2;1H4.
What are the key properties of 3-chloro-2-fluoro-6-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazol-4-yl]aniline;methane?
3-chloro-2-fluoro-6-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazol-4-yl]aniline;methane has a molecular weight of 355.87 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-6-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazol-4-yl]aniline;methane is sourced from PubChem (CID 167513101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).