2-[[3-[2-(azetidin-1-yl)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole

C22H22F3N5S2 — CID 156827538

IUPAC2-[[3-[2-(azetidin-1-yl)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCc1c(N2CC3C(CSc4nc5ccccc5s4)C3C2)nc(N2CCC2)nc1C(F)(F)F
InChIInChI=1S/C22H22F3N5S2/c1-12-18(22(23,24)25)27-20(29-7-4-8-29)28-19(12)30-9-13-14(10-30)15(13)11-31-21-26-16-5-2-3-6-17(16)32-21/h2-3,5-6,13-15H,4,7-11H2,1H3
InChIKeyYWEBEHRIZNYCMW-UHFFFAOYSA-N
MW477.58 g/mol
LogP5.10
Rot. Bonds5

About 2-[[3-[2-(azetidin-1-yl)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole

2-[[3-[2-(azetidin-1-yl)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 156827538) has the molecular formula C22H22F3N5S2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-[[3-[2-(azetidin-1-yl)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[3-[2-(azetidin-1-yl)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID156827538
Molecular FormulaC22H22F3N5S2
Molecular Weight477.58 g/mol
Exact Mass477.13
IUPAC Name2-[[3-[2-(azetidin-1-yl)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCc1c(N2CC3C(CSc4nc5ccccc5s4)C3C2)nc(N2CCC2)nc1C(F)(F)F
InChIInChI=1S/C22H22F3N5S2/c1-12-18(22(23,24)25)27-20(29-7-4-8-29)28-19(12)30-9-13-14(10-30)15(13)11-31-21-26-16-5-2-3-6-17(16)32-21/h2-3,5-6,13-15H,4,7-11H2,1H3
InChIKeyYWEBEHRIZNYCMW-UHFFFAOYSA-N
XLogP5.10
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[3-[2-(azetidin-1-yl)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[[(1R,5S)-3-[6-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole
CID 170276311
2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole
CID 166597444
3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-amine
CID 21478228
tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 71302286
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(5R)-5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl]ethanone
CID 726967
(2S)-2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-ol
CID 2478649
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole
CID 4196112
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
CID 122267354
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136201

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(azetidin-1-yl)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[3-[2-(azetidin-1-yl)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole (CID 156827538) is 2-[[3-[2-(azetidin-1-yl)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[3-[2-(azetidin-1-yl)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[3-[2-(azetidin-1-yl)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole is Cc1c(N2CC3C(CSc4nc5ccccc5s4)C3C2)nc(N2CCC2)nc1C(F)(F)F.
What is the InChIKey of 2-[[3-[2-(azetidin-1-yl)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is YWEBEHRIZNYCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5S2/c1-12-18(22(23,24)25)27-20(29-7-4-8-29)28-19(12)30-9-13-14(10-30)15(13)11-31-21-26-16-5-2-3-6-17(16)32-21/h2-3,5-6,13-15H,4,7-11H2,1H3.
What are the key properties of 2-[[3-[2-(azetidin-1-yl)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole?
2-[[3-[2-(azetidin-1-yl)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 477.58 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(azetidin-1-yl)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 156827538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).