N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

C20H22F3N7OS — CID 24575562

IUPACN-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCC1CCc2nc(NC(=O)C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)sc2C1
InChIInChI=1S/C20H22F3N7OS/c1-11-2-3-13-14(10-11)32-19(24-13)25-17(31)12-6-8-29(9-7-12)16-5-4-15-26-27-18(20(21,22)23)30(15)28-16/h4-5,11-12H,2-3,6-10H2,1H3,(H,24,25,31)
InChIKeyYXMOGGLKQMNSNB-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.58
Rot. Bonds3

About N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 24575562) has the molecular formula C20H22F3N7OS and a molecular weight of 465.51 g/mol. Its IUPAC name is N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID24575562
Molecular FormulaC20H22F3N7OS
Molecular Weight465.51 g/mol
Exact Mass465.16
IUPAC NameN-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCC1CCc2nc(NC(=O)C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)sc2C1
InChIInChI=1S/C20H22F3N7OS/c1-11-2-3-13-14(10-11)32-19(24-13)25-17(31)12-6-8-29(9-7-12)16-5-4-15-26-27-18(20(21,22)23)30(15)28-16/h4-5,11-12H,2-3,6-10H2,1H3,(H,24,25,31)
InChIKeyYXMOGGLKQMNSNB-UHFFFAOYSA-N
XLogP3.58
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The IUPAC name of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 24575562) is N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is CC1CCc2nc(NC(=O)C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)sc2C1.
What is the InChIKey of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The InChIKey is YXMOGGLKQMNSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7OS/c1-11-2-3-13-14(10-11)32-19(24-13)25-17(31)12-6-8-29(9-7-12)16-5-4-15-26-27-18(20(21,22)23)30(15)28-16/h4-5,11-12H,2-3,6-10H2,1H3,(H,24,25,31).
What are the key properties of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 24575562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).