7-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile

C20H20N6OS — CID 162660099

IUPAC7-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile
SMILESN#Cc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2ncnc2n1
InChIInChI=1S/C20H20N6OS/c21-10-15-9-16(26-20(24-15)22-12-23-26)14-5-3-7-25(11-14)19(27)18-8-13-4-1-2-6-17(13)28-18/h8-9,12,14H,1-7,11H2
InChIKeyOEYHDFBDGFEAHO-UHFFFAOYSA-N
MW392.49 g/mol
LogP2.96
Rot. Bonds2

About 7-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile

7-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile (PubChem CID 162660099) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is 7-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name7-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile
PubChem CID162660099
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC Name7-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile
SMILESN#Cc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2ncnc2n1
InChIInChI=1S/C20H20N6OS/c21-10-15-9-16(26-20(24-15)22-12-23-26)14-5-3-7-25(11-14)19(27)18-8-13-4-1-2-6-17(13)28-18/h8-9,12,14H,1-7,11H2
InChIKeyOEYHDFBDGFEAHO-UHFFFAOYSA-N
XLogP2.96
TPSA87.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile?
The IUPAC name of 7-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile (CID 162660099) is 7-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile.
What is the SMILES notation for 7-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile?
The canonical SMILES for 7-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile is N#Cc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2ncnc2n1.
What is the InChIKey of 7-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile?
The InChIKey is OEYHDFBDGFEAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS/c21-10-15-9-16(26-20(24-15)22-12-23-26)14-5-3-7-25(11-14)19(27)18-8-13-4-1-2-6-17(13)28-18/h8-9,12,14H,1-7,11H2.
What are the key properties of 7-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile?
7-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile has a molecular weight of 392.49 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile is sourced from PubChem (CID 162660099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).