(5R,5aS,7R)-N-(2,5-difluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine

C22H24F2N2S — CID 166593588

IUPAC(5R,5aS,7R)-N-(2,5-difluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine
SMILESC=C(C)[C@@H]1CC=C2c3sc(Nc4cc(F)ccc4F)nc3C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C22H24F2N2S/c1-12(2)14-5-7-16-20-19(9-13(3)22(16,4)11-14)26-21(27-20)25-18-10-15(23)6-8-17(18)24/h6-8,10,13-14H,1,5,9,11H2,2-4H3,(H,25,26)/t13-,14-,22+/m1/s1
InChIKeyQRKJTUWMYDTYEL-SOHPYSCWSA-N
MW386.51 g/mol
LogP6.73
Rot. Bonds3

About (5R,5aS,7R)-N-(2,5-difluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine

(5R,5aS,7R)-N-(2,5-difluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine (PubChem CID 166593588) has the molecular formula C22H24F2N2S and a molecular weight of 386.51 g/mol. Its IUPAC name is (5R,5aS,7R)-N-(2,5-difluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine.

Molecular Properties

Compound Name(5R,5aS,7R)-N-(2,5-difluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine
PubChem CID166593588
Molecular FormulaC22H24F2N2S
Molecular Weight386.51 g/mol
Exact Mass386.16
IUPAC Name(5R,5aS,7R)-N-(2,5-difluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine
SMILESC=C(C)[C@@H]1CC=C2c3sc(Nc4cc(F)ccc4F)nc3C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C22H24F2N2S/c1-12(2)14-5-7-16-20-19(9-13(3)22(16,4)11-14)26-21(27-20)25-18-10-15(23)6-8-17(18)24/h6-8,10,13-14H,1,5,9,11H2,2-4H3,(H,25,26)/t13-,14-,22+/m1/s1
InChIKeyQRKJTUWMYDTYEL-SOHPYSCWSA-N
XLogP6.73
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.51
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,5aS,7R)-N-(2,5-difluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine?
The IUPAC name of (5R,5aS,7R)-N-(2,5-difluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine (CID 166593588) is (5R,5aS,7R)-N-(2,5-difluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine.
What is the SMILES notation for (5R,5aS,7R)-N-(2,5-difluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine?
The canonical SMILES for (5R,5aS,7R)-N-(2,5-difluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine is C=C(C)[C@@H]1CC=C2c3sc(Nc4cc(F)ccc4F)nc3C[C@@H](C)[C@]2(C)C1.
What is the InChIKey of (5R,5aS,7R)-N-(2,5-difluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine?
The InChIKey is QRKJTUWMYDTYEL-SOHPYSCWSA-N. The full InChI is InChI=1S/C22H24F2N2S/c1-12(2)14-5-7-16-20-19(9-13(3)22(16,4)11-14)26-21(27-20)25-18-10-15(23)6-8-17(18)24/h6-8,10,13-14H,1,5,9,11H2,2-4H3,(H,25,26)/t13-,14-,22+/m1/s1.
What are the key properties of (5R,5aS,7R)-N-(2,5-difluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine?
(5R,5aS,7R)-N-(2,5-difluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine has a molecular weight of 386.51 g/mol, XLogP of 6.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aS,7R)-N-(2,5-difluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine is sourced from PubChem (CID 166593588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).