N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine

C20H18F3N3S — CID 46852400

IUPACN-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCC1(C)CN(c2ccccc2Nc2nc(C(F)(F)F)cs2)c2ccccc21
InChIInChI=1S/C20H18F3N3S/c1-19(2)12-26(15-9-5-3-7-13(15)19)16-10-6-4-8-14(16)24-18-25-17(11-27-18)20(21,22)23/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyQOWRJQNHAVOILX-UHFFFAOYSA-N
MW389.45 g/mol
LogP6.33
Rot. Bonds3

About N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine

N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 46852400) has the molecular formula C20H18F3N3S and a molecular weight of 389.45 g/mol. Its IUPAC name is N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID46852400
Molecular FormulaC20H18F3N3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC NameN-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCC1(C)CN(c2ccccc2Nc2nc(C(F)(F)F)cs2)c2ccccc21
InChIInChI=1S/C20H18F3N3S/c1-19(2)12-26(15-9-5-3-7-13(15)19)16-10-6-4-8-14(16)24-18-25-17(11-27-18)20(21,22)23/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyQOWRJQNHAVOILX-UHFFFAOYSA-N
XLogP6.33
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 56.33
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-2H-indol-1-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 46852400) is N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is CC1(C)CN(c2ccccc2Nc2nc(C(F)(F)F)cs2)c2ccccc21.
What is the InChIKey of N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is QOWRJQNHAVOILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3S/c1-19(2)12-26(15-9-5-3-7-13(15)19)16-10-6-4-8-14(16)24-18-25-17(11-27-18)20(21,22)23/h3-11H,12H2,1-2H3,(H,24,25).
What are the key properties of N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 389.45 g/mol, XLogP of 6.33, 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-2H-indol-1-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 46852400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).