1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone

C22H22N6OS — CID 24578529

IUPAC1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nc2ncccn2n1)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H22N6OS/c29-20(16-30-22-24-21-23-9-4-10-28(21)25-22)27-13-11-26(12-14-27)15-18-7-3-6-17-5-1-2-8-19(17)18/h1-10H,11-16H2
InChIKeyZDLSTUXWRWVBSW-UHFFFAOYSA-N
MW418.53 g/mol
LogP2.71
Rot. Bonds5

About 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone

1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone (PubChem CID 24578529) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
PubChem CID24578529
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nc2ncccn2n1)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H22N6OS/c29-20(16-30-22-24-21-23-9-4-10-28(21)25-22)27-13-11-26(12-14-27)15-18-7-3-6-17-5-1-2-8-19(17)18/h1-10H,11-16H2
InChIKeyZDLSTUXWRWVBSW-UHFFFAOYSA-N
XLogP2.71
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(3-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 24578605
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 67588371
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 41355245
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one
CID 60601295
1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 9397792
2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
CID 1239284
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 112801401
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9397565
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
CID 24657388
2-naphthalen-1-yl-N-[2-oxo-2-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethyl]acetamide
CID 16623035
3-(2-fluorophenyl)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propan-1-one
CID 9398051

Frequently Asked Questions

What is the IUPAC name of 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone?
The IUPAC name of 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone (CID 24578529) is 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone is O=C(CSc1nc2ncccn2n1)N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone?
The InChIKey is ZDLSTUXWRWVBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c29-20(16-30-22-24-21-23-9-4-10-28(21)25-22)27-13-11-26(12-14-27)15-18-7-3-6-17-5-1-2-8-19(17)18/h1-10H,11-16H2.
What are the key properties of 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone?
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone has a molecular weight of 418.53 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone is sourced from PubChem (CID 24578529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).