2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

C21H16F3N3O3S — CID 87988408

IUPAC2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)Nc2nccs2)C1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H16F3N3O3S/c1-27-17(12-5-4-6-13(11-12)30-21(22,23)24)16(18(28)26-20-25-9-10-31-20)14-7-2-3-8-15(14)19(27)29/h2-11,16-17H,1H3,(H,25,26,28)
InChIKeyVPLQIPOJNPDRMB-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.59
Rot. Bonds4

About 2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 87988408) has the molecular formula C21H16F3N3O3S and a molecular weight of 447.44 g/mol. Its IUPAC name is 2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID87988408
Molecular FormulaC21H16F3N3O3S
Molecular Weight447.44 g/mol
Exact Mass447.09
IUPAC Name2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)Nc2nccs2)C1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H16F3N3O3S/c1-27-17(12-5-4-6-13(11-12)30-21(22,23)24)16(18(28)26-20-25-9-10-31-20)14-7-2-3-8-15(14)19(27)29/h2-11,16-17H,1H3,(H,25,26,28)
InChIKeyVPLQIPOJNPDRMB-UHFFFAOYSA-N
XLogP4.59
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide 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 2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 87988408) is 2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2C(C(=O)Nc2nccs2)C1c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is VPLQIPOJNPDRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S/c1-27-17(12-5-4-6-13(11-12)30-21(22,23)24)16(18(28)26-20-25-9-10-31-20)14-7-2-3-8-15(14)19(27)29/h2-11,16-17H,1H3,(H,25,26,28).
What are the key properties of 2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 447.44 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 87988408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).