N-[2-(3,3-dimethyl-3a,4-dihydro-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

C24H22F3N3S — CID 141164889

IUPACN-[2-(3,3-dimethyl-3a,4-dihydro-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCC1(C)CN(c2ccccc2Nc2nc3cc(C(F)(F)F)ccc3s2)C2=CC=CCC21
InChIInChI=1S/C24H22F3N3S/c1-23(2)14-30(19-9-5-3-7-16(19)23)20-10-6-4-8-17(20)28-22-29-18-13-15(24(25,26)27)11-12-21(18)31-22/h3-6,8-13,16H,7,14H2,1-2H3,(H,28,29)
InChIKeyXWQXZVOBSJOYED-UHFFFAOYSA-N
MW441.52 g/mol
LogP7.36
Rot. Bonds3

About N-[2-(3,3-dimethyl-3a,4-dihydro-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

N-[2-(3,3-dimethyl-3a,4-dihydro-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (PubChem CID 141164889) has the molecular formula C24H22F3N3S and a molecular weight of 441.52 g/mol. Its IUPAC name is N-[2-(3,3-dimethyl-3a,4-dihydro-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-(3,3-dimethyl-3a,4-dihydro-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
PubChem CID141164889
Molecular FormulaC24H22F3N3S
Molecular Weight441.52 g/mol
Exact Mass441.15
IUPAC NameN-[2-(3,3-dimethyl-3a,4-dihydro-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCC1(C)CN(c2ccccc2Nc2nc3cc(C(F)(F)F)ccc3s2)C2=CC=CCC21
InChIInChI=1S/C24H22F3N3S/c1-23(2)14-30(19-9-5-3-7-16(19)23)20-10-6-4-8-17(20)28-22-29-18-13-15(24(25,26)27)11-12-21(18)31-22/h3-6,8-13,16H,7,14H2,1-2H3,(H,28,29)
InChIKeyXWQXZVOBSJOYED-UHFFFAOYSA-N
XLogP7.36
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-dimethyl-3a,4-dihydro-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-(3,3-dimethyl-3a,4-dihydro-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (CID 141164889) is N-[2-(3,3-dimethyl-3a,4-dihydro-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-(3,3-dimethyl-3a,4-dihydro-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-(3,3-dimethyl-3a,4-dihydro-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is CC1(C)CN(c2ccccc2Nc2nc3cc(C(F)(F)F)ccc3s2)C2=CC=CCC21.
What is the InChIKey of N-[2-(3,3-dimethyl-3a,4-dihydro-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The InChIKey is XWQXZVOBSJOYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3S/c1-23(2)14-30(19-9-5-3-7-16(19)23)20-10-6-4-8-17(20)28-22-29-18-13-15(24(25,26)27)11-12-21(18)31-22/h3-6,8-13,16H,7,14H2,1-2H3,(H,28,29).
What are the key properties of N-[2-(3,3-dimethyl-3a,4-dihydro-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
N-[2-(3,3-dimethyl-3a,4-dihydro-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine has a molecular weight of 441.52 g/mol, XLogP of 7.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-dimethyl-3a,4-dihydro-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 141164889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).