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

C21H25N5OS — CID 162656343

IUPAC[3-(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2nc(C)nc2n1
InChIInChI=1S/C21H25N5OS/c1-13-10-17(26-21(22-13)23-14(2)24-26)16-7-5-9-25(12-16)20(27)19-11-15-6-3-4-8-18(15)28-19/h10-11,16H,3-9,12H2,1-2H3
InChIKeyFHNNVDXNLOGZGH-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.70
Rot. Bonds2

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

[3-(2,5-dimethyl-[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 162656343) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is [3-(2,5-dimethyl-[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-(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID162656343
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name[3-(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2nc(C)nc2n1
InChIInChI=1S/C21H25N5OS/c1-13-10-17(26-21(22-13)23-14(2)24-26)16-7-5-9-25(12-16)20(27)19-11-15-6-3-4-8-18(15)28-19/h10-11,16H,3-9,12H2,1-2H3
InChIKeyFHNNVDXNLOGZGH-UHFFFAOYSA-N
XLogP3.70
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethyl-[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-(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 162656343) is [3-(2,5-dimethyl-[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-(2,5-dimethyl-[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-(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is Cc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2nc(C)nc2n1.
What is the InChIKey of [3-(2,5-dimethyl-[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 FHNNVDXNLOGZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-13-10-17(26-21(22-13)23-14(2)24-26)16-7-5-9-25(12-16)20(27)19-11-15-6-3-4-8-18(15)28-19/h10-11,16H,3-9,12H2,1-2H3.
What are the key properties of [3-(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[3-(2,5-dimethyl-[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 395.53 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethyl-[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 162656343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).