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

C23H25F3N2S — CID 174229976

IUPAC(5aR,6S,7R)-5a,6-dimethyl-7-prop-1-en-2-yl-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine
SMILESC=C(C)[C@@H]1CC=C2c3sc(Nc4cccc(C(F)(F)F)c4)nc3CC[C@]2(C)[C@H]1C
InChIInChI=1S/C23H25F3N2S/c1-13(2)17-8-9-18-20-19(10-11-22(18,4)14(17)3)28-21(29-20)27-16-7-5-6-15(12-16)23(24,25)26/h5-7,9,12,14,17H,1,8,10-11H2,2-4H3,(H,27,28)/t14-,17-,22+/m0/s1
InChIKeyXFWMCXBKIAELSS-ICSGCJEQSA-N
MW418.53 g/mol
LogP7.47
Rot. Bonds3

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

(5aR,6S,7R)-5a,6-dimethyl-7-prop-1-en-2-yl-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine (PubChem CID 174229976) has the molecular formula C23H25F3N2S and a molecular weight of 418.53 g/mol. Its IUPAC name is (5aR,6S,7R)-5a,6-dimethyl-7-prop-1-en-2-yl-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine.

Molecular Properties

Compound Name(5aR,6S,7R)-5a,6-dimethyl-7-prop-1-en-2-yl-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine
PubChem CID174229976
Molecular FormulaC23H25F3N2S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name(5aR,6S,7R)-5a,6-dimethyl-7-prop-1-en-2-yl-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine
SMILESC=C(C)[C@@H]1CC=C2c3sc(Nc4cccc(C(F)(F)F)c4)nc3CC[C@]2(C)[C@H]1C
InChIInChI=1S/C23H25F3N2S/c1-13(2)17-8-9-18-20-19(10-11-22(18,4)14(17)3)28-21(29-20)27-16-7-5-6-15(12-16)23(24,25)26/h5-7,9,12,14,17H,1,8,10-11H2,2-4H3,(H,27,28)/t14-,17-,22+/m0/s1
InChIKeyXFWMCXBKIAELSS-ICSGCJEQSA-N
XLogP7.47
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5aR,6S,7R)-5a,6-dimethyl-7-prop-1-en-2-yl-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5aR,6S,7R)-5a,6-dimethyl-7-prop-1-en-2-yl-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine?
The IUPAC name of (5aR,6S,7R)-5a,6-dimethyl-7-prop-1-en-2-yl-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine (CID 174229976) is (5aR,6S,7R)-5a,6-dimethyl-7-prop-1-en-2-yl-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine.
What is the SMILES notation for (5aR,6S,7R)-5a,6-dimethyl-7-prop-1-en-2-yl-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine?
The canonical SMILES for (5aR,6S,7R)-5a,6-dimethyl-7-prop-1-en-2-yl-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine is C=C(C)[C@@H]1CC=C2c3sc(Nc4cccc(C(F)(F)F)c4)nc3CC[C@]2(C)[C@H]1C.
What is the InChIKey of (5aR,6S,7R)-5a,6-dimethyl-7-prop-1-en-2-yl-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine?
The InChIKey is XFWMCXBKIAELSS-ICSGCJEQSA-N. The full InChI is InChI=1S/C23H25F3N2S/c1-13(2)17-8-9-18-20-19(10-11-22(18,4)14(17)3)28-21(29-20)27-16-7-5-6-15(12-16)23(24,25)26/h5-7,9,12,14,17H,1,8,10-11H2,2-4H3,(H,27,28)/t14-,17-,22+/m0/s1.
What are the key properties of (5aR,6S,7R)-5a,6-dimethyl-7-prop-1-en-2-yl-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine?
(5aR,6S,7R)-5a,6-dimethyl-7-prop-1-en-2-yl-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine has a molecular weight of 418.53 g/mol, XLogP of 7.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6S,7R)-5a,6-dimethyl-7-prop-1-en-2-yl-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine is sourced from PubChem (CID 174229976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).