6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1,2-benzothiazole;3-(6-ethenyl-3-pyridinyl)pyridine-2-carbonitrile

C22H24F2N4S — CID 145064483

IUPAC6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1,2-benzothiazole;3-(6-ethenyl-3-pyridinyl)pyridine-2-carbonitrile
SMILESC=Cc1ccc(-c2cccnc2C#N)cn1.CC1NSC2CC(F)(F)C(C)CC12
InChIInChI=1S/C13H9N3.C9H15F2NS/c1-2-11-6-5-10(9-16-11)12-4-3-7-15-13(12)8-14;1-5-3-7-6(2)12-13-8(7)4-9(5,10)11/h2-7,9H,1H2;5-8,12H,3-4H2,1-2H3
InChIKeyNDZSQGSENNZKHI-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.33
Rot. Bonds2

About 6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1,2-benzothiazole;3-(6-ethenyl-3-pyridinyl)pyridine-2-carbonitrile

6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1,2-benzothiazole;3-(6-ethenyl-3-pyridinyl)pyridine-2-carbonitrile (PubChem CID 145064483) has the molecular formula C22H24F2N4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1,2-benzothiazole;3-(6-ethenyl-3-pyridinyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1,2-benzothiazole;3-(6-ethenyl-3-pyridinyl)pyridine-2-carbonitrile
PubChem CID145064483
Molecular FormulaC22H24F2N4S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1,2-benzothiazole;3-(6-ethenyl-3-pyridinyl)pyridine-2-carbonitrile
SMILESC=Cc1ccc(-c2cccnc2C#N)cn1.CC1NSC2CC(F)(F)C(C)CC12
InChIInChI=1S/C13H9N3.C9H15F2NS/c1-2-11-6-5-10(9-16-11)12-4-3-7-15-13(12)8-14;1-5-3-7-6(2)12-13-8(7)4-9(5,10)11/h2-7,9H,1H2;5-8,12H,3-4H2,1-2H3
InChIKeyNDZSQGSENNZKHI-UHFFFAOYSA-N
XLogP5.33
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1,2-benzothiazole;3-(6-ethenyl-3-pyridinyl)pyridine-2-carbonitrile with MolForge

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Related Compounds

1-[(5R)-6,6-difluoro-3,5-dimethyl-1-oxo-3,3a,4,5,7,7a-hexahydro-1,2-benzothiazol-2-yl]ethanone;2-(6-ethenyl-3-pyridinyl)benzonitrile
CID 145064486
2-[(4R,4aR,5R,6S,8aR)-5-[(E)-2-[5-(2-cyano-3-pyridinyl)-2-pyridinyl]ethenyl]-7,7-difluoro-2-hydroxy-4,6-dimethyl-3,4,4a,5,6,8-hexahydro-2H-benzo[e][1,3]oxazin-8a-yl]acetamide
CID 121291849
2-(3,3-difluoroazetidin-1-yl)-3-(6-ethenyl-3-pyridinyl)pyridine
CID 170299133
3-(4-fluorophenyl)pyridine-2-carbonitrile
CID 46312083
3-(2-bromopyrimidin-5-yl)pyridine-2-carbonitrile
CID 170449856
3-[7-(2-cyano-3-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile
CID 118397742
tert-butyl 5-ethyl-3-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazole-2-carboxylate;2-(6-ethenyl-3-pyridinyl)benzonitrile
CID 145064467
2-[6-[(E)-2-(6,7-dimethyl-5,6,7,8-tetrahydroquinolin-8-yl)ethenyl]-3-pyridinyl]benzonitrile
CID 143653917
2-[6-[(E)-2-[(1S,2R,3S)-5-hydroxy-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 23652260
3-(3,4-dichlorophenyl)pyridine-2-carbonitrile
CID 133095092
2-[(3R,3aR,4S,5S,7aR)-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-6,6-difluoro-3,5-dimethyl-1,1-dioxo-2,3,3a,4,5,7-hexahydro-1,2-benzothiazol-7a-yl]acetic acid
CID 121284279
2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 91420428

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1,2-benzothiazole;3-(6-ethenyl-3-pyridinyl)pyridine-2-carbonitrile?
The IUPAC name of 6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1,2-benzothiazole;3-(6-ethenyl-3-pyridinyl)pyridine-2-carbonitrile (CID 145064483) is 6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1,2-benzothiazole;3-(6-ethenyl-3-pyridinyl)pyridine-2-carbonitrile.
What is the SMILES notation for 6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1,2-benzothiazole;3-(6-ethenyl-3-pyridinyl)pyridine-2-carbonitrile?
The canonical SMILES for 6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1,2-benzothiazole;3-(6-ethenyl-3-pyridinyl)pyridine-2-carbonitrile is C=Cc1ccc(-c2cccnc2C#N)cn1.CC1NSC2CC(F)(F)C(C)CC12.
What is the InChIKey of 6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1,2-benzothiazole;3-(6-ethenyl-3-pyridinyl)pyridine-2-carbonitrile?
The InChIKey is NDZSQGSENNZKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3.C9H15F2NS/c1-2-11-6-5-10(9-16-11)12-4-3-7-15-13(12)8-14;1-5-3-7-6(2)12-13-8(7)4-9(5,10)11/h2-7,9H,1H2;5-8,12H,3-4H2,1-2H3.
What are the key properties of 6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1,2-benzothiazole;3-(6-ethenyl-3-pyridinyl)pyridine-2-carbonitrile?
6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1,2-benzothiazole;3-(6-ethenyl-3-pyridinyl)pyridine-2-carbonitrile has a molecular weight of 414.53 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1,2-benzothiazole;3-(6-ethenyl-3-pyridinyl)pyridine-2-carbonitrile is sourced from PubChem (CID 145064483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).