2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole

C20H24F2N2S — CID 174340204

IUPAC2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole
SMILESCC(C)(C)c1c(-c2csc(N3[C@@H]4CCC[C@H]3CC4)n2)ccc(F)c1F
InChIInChI=1S/C20H24F2N2S/c1-20(2,3)17-14(9-10-15(21)18(17)22)16-11-25-19(23-16)24-12-5-4-6-13(24)8-7-12/h9-13H,4-8H2,1-3H3/t12-,13+
InChIKeyAJWZOTQGWLVYMZ-BETUJISGSA-N
MW362.49 g/mol
LogP5.91
Rot. Bonds2

About 2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole

2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole (PubChem CID 174340204) has the molecular formula C20H24F2N2S and a molecular weight of 362.49 g/mol. Its IUPAC name is 2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole
PubChem CID174340204
Molecular FormulaC20H24F2N2S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Name2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole
SMILESCC(C)(C)c1c(-c2csc(N3[C@@H]4CCC[C@H]3CC4)n2)ccc(F)c1F
InChIInChI=1S/C20H24F2N2S/c1-20(2,3)17-14(9-10-15(21)18(17)22)16-11-25-19(23-16)24-12-5-4-6-13(24)8-7-12/h9-13H,4-8H2,1-3H3/t12-,13+
InChIKeyAJWZOTQGWLVYMZ-BETUJISGSA-N
XLogP5.91
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.49
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9-azabicyclo[3.3.1]nonan-9-yl)-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole
CID 174340239
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
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
4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58026080
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
(1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72892934
methyl 4-[2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-3-fluorobenzoate
CID 155631340

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole?
The IUPAC name of 2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole (CID 174340204) is 2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole?
The canonical SMILES for 2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole is CC(C)(C)c1c(-c2csc(N3[C@@H]4CCC[C@H]3CC4)n2)ccc(F)c1F.
What is the InChIKey of 2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole?
The InChIKey is AJWZOTQGWLVYMZ-BETUJISGSA-N. The full InChI is InChI=1S/C20H24F2N2S/c1-20(2,3)17-14(9-10-15(21)18(17)22)16-11-25-19(23-16)24-12-5-4-6-13(24)8-7-12/h9-13H,4-8H2,1-3H3/t12-,13+.
What are the key properties of 2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole?
2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole has a molecular weight of 362.49 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole is sourced from PubChem (CID 174340204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).