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

C22H27N5OS — CID 162661797

IUPAC[3-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCC(C)c1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2ncnc2n1
InChIInChI=1S/C22H27N5OS/c1-14(2)17-11-18(27-22(25-17)23-13-24-27)16-7-5-9-26(12-16)21(28)20-10-15-6-3-4-8-19(15)29-20/h10-11,13-14,16H,3-9,12H2,1-2H3
InChIKeyPYLPNZJAUZKZOX-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.21
Rot. Bonds3

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

[3-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 162661797) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is [3-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID162661797
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name[3-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCC(C)c1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2ncnc2n1
InChIInChI=1S/C22H27N5OS/c1-14(2)17-11-18(27-22(25-17)23-13-24-27)16-7-5-9-26(12-16)21(28)20-10-15-6-3-4-8-19(15)29-20/h10-11,13-14,16H,3-9,12H2,1-2H3
InChIKeyPYLPNZJAUZKZOX-UHFFFAOYSA-N
XLogP4.21
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [3-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 162661797) is [3-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [3-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [3-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is CC(C)c1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2ncnc2n1.
What is the InChIKey of [3-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is PYLPNZJAUZKZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-14(2)17-11-18(27-22(25-17)23-13-24-27)16-7-5-9-26(12-16)21(28)20-10-15-6-3-4-8-19(15)29-20/h10-11,13-14,16H,3-9,12H2,1-2H3.
What are the key properties of [3-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[3-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 409.56 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 162661797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).