(5R,5aS,7R)-5,5a-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 166593559

IUPAC(5R,5aS,7R)-5,5a-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)nc3C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C23H25F3N2S/c1-13(2)15-8-9-18-20-19(10-14(3)22(18,4)12-15)28-21(29-20)27-17-7-5-6-16(11-17)23(24,25)26/h5-7,9,11,14-15H,1,8,10,12H2,2-4H3,(H,27,28)/t14-,15-,22+/m1/s1
InChIKeyPBLLOCOYHJOLCH-HLFMIMNKSA-N
MW418.53 g/mol
LogP7.47
Rot. Bonds3

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

(5R,5aS,7R)-5,5a-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 166593559) has the molecular formula C23H25F3N2S and a molecular weight of 418.53 g/mol. Its IUPAC name is (5R,5aS,7R)-5,5a-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(5R,5aS,7R)-5,5a-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 CID166593559
Molecular FormulaC23H25F3N2S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name(5R,5aS,7R)-5,5a-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)nc3C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C23H25F3N2S/c1-13(2)15-8-9-18-20-19(10-14(3)22(18,4)12-15)28-21(29-20)27-17-7-5-6-16(11-17)23(24,25)26/h5-7,9,11,14-15H,1,8,10,12H2,2-4H3,(H,27,28)/t14-,15-,22+/m1/s1
InChIKeyPBLLOCOYHJOLCH-HLFMIMNKSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (5R,5aS,7R)-5,5a-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 (5R,5aS,7R)-5,5a-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 166593559) is (5R,5aS,7R)-5,5a-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 (5R,5aS,7R)-5,5a-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 (5R,5aS,7R)-5,5a-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)nc3C[C@@H](C)[C@]2(C)C1.
What is the InChIKey of (5R,5aS,7R)-5,5a-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 PBLLOCOYHJOLCH-HLFMIMNKSA-N. The full InChI is InChI=1S/C23H25F3N2S/c1-13(2)15-8-9-18-20-19(10-14(3)22(18,4)12-15)28-21(29-20)27-17-7-5-6-16(11-17)23(24,25)26/h5-7,9,11,14-15H,1,8,10,12H2,2-4H3,(H,27,28)/t14-,15-,22+/m1/s1.
What are the key properties of (5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine?
(5R,5aS,7R)-5,5a-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 (5R,5aS,7R)-5,5a-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 166593559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).