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

C19H21N5OS — CID 162660521

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCC[C@H](c2ccnc3ncnn23)C1
InChIInChI=1S/C19H21N5OS/c25-18(17-10-13-4-1-2-6-16(13)26-17)23-9-3-5-14(11-23)15-7-8-20-19-21-12-22-24(15)19/h7-8,10,12,14H,1-6,9,11H2/t14-/m0/s1
InChIKeyQYJIOEJITUVZBJ-AWEZNQCLSA-N
MW367.48 g/mol
LogP3.08
Rot. Bonds2

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

4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (PubChem CID 162660521) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
PubChem CID162660521
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCC[C@H](c2ccnc3ncnn23)C1
InChIInChI=1S/C19H21N5OS/c25-18(17-10-13-4-1-2-6-16(13)26-17)23-9-3-5-14(11-23)15-7-8-20-19-21-12-22-24(15)19/h7-8,10,12,14H,1-6,9,11H2/t14-/m0/s1
InChIKeyQYJIOEJITUVZBJ-AWEZNQCLSA-N
XLogP3.08
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (CID 162660521) is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is O=C(c1cc2c(s1)CCCC2)N1CCC[C@H](c2ccnc3ncnn23)C1.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The InChIKey is QYJIOEJITUVZBJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N5OS/c25-18(17-10-13-4-1-2-6-16(13)26-17)23-9-3-5-14(11-23)15-7-8-20-19-21-12-22-24(15)19/h7-8,10,12,14H,1-6,9,11H2/t14-/m0/s1.
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone has a molecular weight of 367.48 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 162660521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).