1-(4-benzylpiperidin-1-yl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone

C20H24N6OS — CID 43955127

IUPAC1-(4-benzylpiperidin-1-yl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone
SMILESCCn1nnc2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ncnc21
InChIInChI=1S/C20H24N6OS/c1-2-26-19-18(23-24-26)20(22-14-21-19)28-13-17(27)25-10-8-16(9-11-25)12-15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3
InChIKeyFTNPIKAHNHHSDN-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.81
Rot. Bonds6

About 1-(4-benzylpiperidin-1-yl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone

1-(4-benzylpiperidin-1-yl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone (PubChem CID 43955127) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone
PubChem CID43955127
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone
SMILESCCn1nnc2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ncnc21
InChIInChI=1S/C20H24N6OS/c1-2-26-19-18(23-24-26)20(22-14-21-19)28-13-17(27)25-10-8-16(9-11-25)12-15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3
InChIKeyFTNPIKAHNHHSDN-UHFFFAOYSA-N
XLogP2.81
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone
CID 18554330
1-(4-benzylpiperidin-1-yl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 2417436
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 7118874
2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 43955185
1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23965134
1-(4-benzylpiperidin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 2707951
2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone
CID 7118843
1-(4-benzylpiperidin-1-yl)-2-pyridin-2-ylsulfanylethanone
CID 78760913
2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7118794
1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 8706744
2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 18554469
ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate
CID 7160554

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone (CID 43955127) is 1-(4-benzylpiperidin-1-yl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone is CCn1nnc2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ncnc21.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone?
The InChIKey is FTNPIKAHNHHSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-2-26-19-18(23-24-26)20(22-14-21-19)28-13-17(27)25-10-8-16(9-11-25)12-15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone?
1-(4-benzylpiperidin-1-yl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone has a molecular weight of 396.52 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone is sourced from PubChem (CID 43955127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).