[4-methyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C19H22N6OS — CID 162656716

IUPAC[4-methyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCN1CCN(C(=O)c2cc3c(s2)CCCC3)CC1c1ccnc2ncnn12
InChIInChI=1S/C19H22N6OS/c1-23-8-9-24(18(26)17-10-13-4-2-3-5-16(13)27-17)11-15(23)14-6-7-20-19-21-12-22-25(14)19/h6-7,10,12,15H,2-5,8-9,11H2,1H3
InChIKeyRIMYRYFPLGXSJI-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.19
Rot. Bonds2

About [4-methyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

[4-methyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 162656716) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is [4-methyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-methyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID162656716
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name[4-methyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCN1CCN(C(=O)c2cc3c(s2)CCCC3)CC1c1ccnc2ncnn12
InChIInChI=1S/C19H22N6OS/c1-23-8-9-24(18(26)17-10-13-4-2-3-5-16(13)27-17)11-15(23)14-6-7-20-19-21-12-22-25(14)19/h6-7,10,12,15H,2-5,8-9,11H2,1H3
InChIKeyRIMYRYFPLGXSJI-UHFFFAOYSA-N
XLogP2.19
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-methyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 162656716) is [4-methyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-methyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-methyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is CN1CCN(C(=O)c2cc3c(s2)CCCC3)CC1c1ccnc2ncnn12.
What is the InChIKey of [4-methyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is RIMYRYFPLGXSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-23-8-9-24(18(26)17-10-13-4-2-3-5-16(13)27-17)11-15(23)14-6-7-20-19-21-12-22-25(14)19/h6-7,10,12,15H,2-5,8-9,11H2,1H3.
What are the key properties of [4-methyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[4-methyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 382.49 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 162656716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).