N-[2-(1-benzothiophen-3-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

C22H21F3N6OS — CID 112837126

IUPACN-[2-(1-benzothiophen-3-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESO=C(NCCc1csc2ccccc12)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C22H21F3N6OS/c23-22(24,25)21-28-27-18-5-6-19(29-31(18)21)30-11-8-14(9-12-30)20(32)26-10-7-15-13-33-17-4-2-1-3-16(15)17/h1-6,13-14H,7-12H2,(H,26,32)
InChIKeyCVVHIKBANMHWHO-UHFFFAOYSA-N
MW474.51 g/mol
LogP3.93
Rot. Bonds5

About N-[2-(1-benzothiophen-3-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

N-[2-(1-benzothiophen-3-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 112837126) has the molecular formula C22H21F3N6OS and a molecular weight of 474.51 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID112837126
Molecular FormulaC22H21F3N6OS
Molecular Weight474.51 g/mol
Exact Mass474.14
IUPAC NameN-[2-(1-benzothiophen-3-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESO=C(NCCc1csc2ccccc12)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C22H21F3N6OS/c23-22(24,25)21-28-27-18-5-6-19(29-31(18)21)30-11-8-14(9-12-30)20(32)26-10-7-15-13-33-17-4-2-1-3-16(15)17/h1-6,13-14H,7-12H2,(H,26,32)
InChIKeyCVVHIKBANMHWHO-UHFFFAOYSA-N
XLogP3.93
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46677417
N-(2-pyrrolidin-1-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 171473326
N-[2-(benzylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 38639408
N-[2-(diethylamino)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 29369092
N-[(3-fluorophenyl)methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 171473313
N-[(3,5-dichlorophenyl)methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 171473315
N-[(3-bromophenyl)methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 171473329
N-(2-phenylbutyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46520982
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17478394
N-[(2,4-dichlorophenyl)methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 41359596
N-[2-(1-benzothiophen-3-yl)ethyl]cyclohexanecarboxamide
CID 87005605
N-propan-2-yl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17451047

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 112837126) is N-[2-(1-benzothiophen-3-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is O=C(NCCc1csc2ccccc12)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The InChIKey is CVVHIKBANMHWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6OS/c23-22(24,25)21-28-27-18-5-6-19(29-31(18)21)30-11-8-14(9-12-30)20(32)26-10-7-15-13-33-17-4-2-1-3-16(15)17/h1-6,13-14H,7-12H2,(H,26,32).
What are the key properties of N-[2-(1-benzothiophen-3-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-[2-(1-benzothiophen-3-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 474.51 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 112837126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).