2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone

C21H27N5OS — CID 120823550

IUPAC2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
SMILESO=C(CSc1ccc2c(c1)CCC2)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C21H27N5OS/c27-20(14-28-18-5-4-15-2-1-3-17(15)12-18)25-9-6-16(7-10-25)21-24-23-19-13-22-8-11-26(19)21/h4-5,12,16,22H,1-3,6-11,13-14H2
InChIKeyLTRZXUPHXJOWJI-UHFFFAOYSA-N
MW397.55 g/mol
LogP2.37
Rot. Bonds4

About 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone

2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone (PubChem CID 120823550) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
PubChem CID120823550
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
SMILESO=C(CSc1ccc2c(c1)CCC2)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C21H27N5OS/c27-20(14-28-18-5-4-15-2-1-3-17(15)12-18)25-9-6-16(7-10-25)21-24-23-19-13-22-8-11-26(19)21/h4-5,12,16,22H,1-3,6-11,13-14H2
InChIKeyLTRZXUPHXJOWJI-UHFFFAOYSA-N
XLogP2.37
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(4-propan-2-ylphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120822988
2-(4-methoxyphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120824268
2-(2,4-dimethylphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120823450
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-piperidin-1-ylethanone
CID 60652389
2-(2,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120823914
2-(2,4-dichlorophenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120823045
2-(2,3-dihydroindol-1-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120833506
3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one
CID 120823255
(2-methyl-5-methylsulfanylphenyl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120824065
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 120823397
2-(2,4-dimethylphenoxy)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120824304
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 120824133

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone (CID 120823550) is 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone is O=C(CSc1ccc2c(c1)CCC2)N1CCC(c2nnc3n2CCNC3)CC1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone?
The InChIKey is LTRZXUPHXJOWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c27-20(14-28-18-5-4-15-2-1-3-17(15)12-18)25-9-6-16(7-10-25)21-24-23-19-13-22-8-11-26(19)21/h4-5,12,16,22H,1-3,6-11,13-14H2.
What are the key properties of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone?
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone has a molecular weight of 397.55 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 120823550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).