2-(9-azabicyclo[3.3.1]nonan-9-yl)-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole

C21H26F2N2S — CID 174340239

IUPAC2-(9-azabicyclo[3.3.1]nonan-9-yl)-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole
SMILESCC(C)(C)c1c(-c2csc(N3C4CCCC3CCC4)n2)ccc(F)c1F
InChIInChI=1S/C21H26F2N2S/c1-21(2,3)18-15(10-11-16(22)19(18)23)17-12-26-20(24-17)25-13-6-4-7-14(25)9-5-8-13/h10-14H,4-9H2,1-3H3
InChIKeyNIKIJDBOCAYFFO-UHFFFAOYSA-N
MW376.52 g/mol
LogP6.30
Rot. Bonds2

About 2-(9-azabicyclo[3.3.1]nonan-9-yl)-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole

2-(9-azabicyclo[3.3.1]nonan-9-yl)-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole (PubChem CID 174340239) has the molecular formula C21H26F2N2S and a molecular weight of 376.52 g/mol. Its IUPAC name is 2-(9-azabicyclo[3.3.1]nonan-9-yl)-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(9-azabicyclo[3.3.1]nonan-9-yl)-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole
PubChem CID174340239
Molecular FormulaC21H26F2N2S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name2-(9-azabicyclo[3.3.1]nonan-9-yl)-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole
SMILESCC(C)(C)c1c(-c2csc(N3C4CCCC3CCC4)n2)ccc(F)c1F
InChIInChI=1S/C21H26F2N2S/c1-21(2,3)18-15(10-11-16(22)19(18)23)17-12-26-20(24-17)25-13-6-4-7-14(25)9-5-8-13/h10-14H,4-9H2,1-3H3
InChIKeyNIKIJDBOCAYFFO-UHFFFAOYSA-N
XLogP6.30
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(9-azabicyclo[3.3.1]nonan-9-yl)-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole with MolForge

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Related Compounds

2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole
CID 174340204
8-[4-(3,4-difluoro-2-methylphenyl)-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 167513128
2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-4-tert-butyl-5-fluoro-1,3-benzothiazole
CID 174340214
4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58026080
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
9-(4-tert-butyl-1,3-thiazol-2-yl)-9-azabicyclo[3.3.1]nonan-3-one
CID 55106169
4-(3,4-difluorophenyl)-2-(3-methylpiperidin-1-yl)-1,3-thiazole
CID 60528753
4-(4-fluoronaphthalen-1-yl)-2-[(2S)-1-methylpyrrolidin-2-yl]-1,3-thiazole
CID 143251676
2-(1-cyclopentylpiperidin-4-yl)-4-(2,3-difluoro-4-methoxyphenyl)-1,3-thiazole
CID 174546759
2-fluoro-6-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenol
CID 129303196
N-[[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 107935485
4-[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]aniline
CID 107935455

Frequently Asked Questions

What is the IUPAC name of 2-(9-azabicyclo[3.3.1]nonan-9-yl)-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole?
The IUPAC name of 2-(9-azabicyclo[3.3.1]nonan-9-yl)-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole (CID 174340239) is 2-(9-azabicyclo[3.3.1]nonan-9-yl)-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole.
What is the SMILES notation for 2-(9-azabicyclo[3.3.1]nonan-9-yl)-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole?
The canonical SMILES for 2-(9-azabicyclo[3.3.1]nonan-9-yl)-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole is CC(C)(C)c1c(-c2csc(N3C4CCCC3CCC4)n2)ccc(F)c1F.
What is the InChIKey of 2-(9-azabicyclo[3.3.1]nonan-9-yl)-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole?
The InChIKey is NIKIJDBOCAYFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2S/c1-21(2,3)18-15(10-11-16(22)19(18)23)17-12-26-20(24-17)25-13-6-4-7-14(25)9-5-8-13/h10-14H,4-9H2,1-3H3.
What are the key properties of 2-(9-azabicyclo[3.3.1]nonan-9-yl)-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole?
2-(9-azabicyclo[3.3.1]nonan-9-yl)-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole has a molecular weight of 376.52 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-azabicyclo[3.3.1]nonan-9-yl)-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole is sourced from PubChem (CID 174340239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).