1-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide

C24H19F3N4O2S2 — CID 86687381

IUPAC1-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(-c3ccc(C(F)(F)F)cc3C3=CCNCC3)nccc2c1
InChIInChI=1S/C24H19F3N4O2S2/c25-24(26,27)17-1-3-20(21(14-17)15-5-8-28-9-6-15)22-19-4-2-18(13-16(19)7-10-29-22)35(32,33)31-23-30-11-12-34-23/h1-5,7,10-14,28H,6,8-9H2,(H,30,31)
InChIKeyLDKVFOIVKRUSAV-UHFFFAOYSA-N
MW516.57 g/mol
LogP5.55
Rot. Bonds5

About 1-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide

1-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide (PubChem CID 86687381) has the molecular formula C24H19F3N4O2S2 and a molecular weight of 516.57 g/mol. Its IUPAC name is 1-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
PubChem CID86687381
Molecular FormulaC24H19F3N4O2S2
Molecular Weight516.57 g/mol
Exact Mass516.09
IUPAC Name1-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(-c3ccc(C(F)(F)F)cc3C3=CCNCC3)nccc2c1
InChIInChI=1S/C24H19F3N4O2S2/c25-24(26,27)17-1-3-20(21(14-17)15-5-8-28-9-6-15)22-19-4-2-18(13-16(19)7-10-29-22)35(32,33)31-23-30-11-12-34-23/h1-5,7,10-14,28H,6,8-9H2,(H,30,31)
InChIKeyLDKVFOIVKRUSAV-UHFFFAOYSA-N
XLogP5.55
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide 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 1-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The IUPAC name of 1-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide (CID 86687381) is 1-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The canonical SMILES for 1-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide is O=S(=O)(Nc1nccs1)c1ccc2c(-c3ccc(C(F)(F)F)cc3C3=CCNCC3)nccc2c1.
What is the InChIKey of 1-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The InChIKey is LDKVFOIVKRUSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2S2/c25-24(26,27)17-1-3-20(21(14-17)15-5-8-28-9-6-15)22-19-4-2-18(13-16(19)7-10-29-22)35(32,33)31-23-30-11-12-34-23/h1-5,7,10-14,28H,6,8-9H2,(H,30,31).
What are the key properties of 1-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
1-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide has a molecular weight of 516.57 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 86687381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).