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

C20H19N5OS — CID 118471313

IUPAC1-benzothiophen-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc(C2CCCN(C(=O)c3csc4ccccc34)C2)n2ncnc2n1
InChIInChI=1S/C20H19N5OS/c1-13-9-17(25-20(23-13)21-12-22-25)14-5-4-8-24(10-14)19(26)16-11-27-18-7-3-2-6-15(16)18/h2-3,6-7,9,11-12,14H,4-5,8,10H2,1H3
InChIKeyBMNALXLFPUOEOT-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.67
Rot. Bonds2

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

1-benzothiophen-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (PubChem CID 118471313) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
PubChem CID118471313
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name1-benzothiophen-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc(C2CCCN(C(=O)c3csc4ccccc34)C2)n2ncnc2n1
InChIInChI=1S/C20H19N5OS/c1-13-9-17(25-20(23-13)21-12-22-25)14-5-4-8-24(10-14)19(26)16-11-27-18-7-3-2-6-15(16)18/h2-3,6-7,9,11-12,14H,4-5,8,10H2,1H3
InChIKeyBMNALXLFPUOEOT-UHFFFAOYSA-N
XLogP3.67
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (CID 118471313) is 1-benzothiophen-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is Cc1cc(C2CCCN(C(=O)c3csc4ccccc34)C2)n2ncnc2n1.
What is the InChIKey of 1-benzothiophen-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The InChIKey is BMNALXLFPUOEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-13-9-17(25-20(23-13)21-12-22-25)14-5-4-8-24(10-14)19(26)16-11-27-18-7-3-2-6-15(16)18/h2-3,6-7,9,11-12,14H,4-5,8,10H2,1H3.
What are the key properties of 1-benzothiophen-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
1-benzothiophen-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone has a molecular weight of 377.47 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 118471313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).