[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone

C24H30N4OS — CID 51926449

IUPAC[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCC(C)(C)[C@@H]1CCc2sc(C(=O)N3CCC[C@@H](c4nnc5ccccn45)C3)cc2C1
InChIInChI=1S/C24H30N4OS/c1-24(2,3)18-9-10-19-17(13-18)14-20(30-19)23(29)27-11-6-7-16(15-27)22-26-25-21-8-4-5-12-28(21)22/h4-5,8,12,14,16,18H,6-7,9-11,13,15H2,1-3H3/t16-,18-/m1/s1
InChIKeyYEWSSJHRESCSMX-SJLPKXTDSA-N
MW422.60 g/mol
LogP4.96
Rot. Bonds2

About [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone

[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 51926449) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
PubChem CID51926449
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCC(C)(C)[C@@H]1CCc2sc(C(=O)N3CCC[C@@H](c4nnc5ccccn45)C3)cc2C1
InChIInChI=1S/C24H30N4OS/c1-24(2,3)18-9-10-19-17(13-18)14-20(30-19)23(29)27-11-6-7-16(15-27)22-26-25-21-8-4-5-12-28(21)22/h4-5,8,12,14,16,18H,6-7,9-11,13,15H2,1-3H3/t16-,18-/m1/s1
InChIKeyYEWSSJHRESCSMX-SJLPKXTDSA-N
XLogP4.96
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-3-carboxamide
CID 60601665
1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355111
(3-aminophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119837128
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 96503107
(2-iodophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 42896883
2,3-dihydro-1-benzofuran-5-yl-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 47024138
6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]methanone
CID 86887989
1,3-dimethyl-6-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione
CID 125175514
2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrazol-5-one
CID 155957334
[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 94111010
1-ethyl-4-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]pyridin-2-one
CID 125171730
[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 39998594

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone (CID 51926449) is [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone is CC(C)(C)[C@@H]1CCc2sc(C(=O)N3CCC[C@@H](c4nnc5ccccn45)C3)cc2C1.
What is the InChIKey of [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is YEWSSJHRESCSMX-SJLPKXTDSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-24(2,3)18-9-10-19-17(13-18)14-20(30-19)23(29)27-11-6-7-16(15-27)22-26-25-21-8-4-5-12-28(21)22/h4-5,8,12,14,16,18H,6-7,9-11,13,15H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 422.60 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 51926449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).