[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-thiophen-2-ylmethanone

C22H23N3O2S — CID 66558378

IUPAC[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C22H23N3O2S/c26-20(15-7-9-24(10-8-15)22(27)21-6-3-11-28-21)12-18-16-4-1-2-5-17(16)19-13-23-14-25(18)19/h1-6,11,13-15,18,20,26H,7-10,12H2
InChIKeyHIFKHTGNHWXMNH-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.82
Rot. Bonds4

About [4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-thiophen-2-ylmethanone

[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 66558378) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is [4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID66558378
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C22H23N3O2S/c26-20(15-7-9-24(10-8-15)22(27)21-6-3-11-28-21)12-18-16-4-1-2-5-17(16)19-13-23-14-25(18)19/h1-6,11,13-15,18,20,26H,7-10,12H2
InChIKeyHIFKHTGNHWXMNH-UHFFFAOYSA-N
XLogP3.82
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Acyl piperidine derivative 1
CID 70874141
US10233190, Example 1385
CID 66558379
US10233190, Example 1450
CID 66558640
US10233190, Example 1405
CID 70874605
US10233190, Example 1439
CID 70874786
US10233190, Example 1437
CID 70914219
US10233190, Example 1511
CID 70914326
US10233190, Example 1480
CID 70874406
US10233190, Example 1491
CID 70874622
US10233190, Example 1493
CID 70874642
US10233190, Example 1392
CID 70874932
US10233190, Example 1447
CID 70914229

Frequently Asked Questions

What is the IUPAC name of [4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-thiophen-2-ylmethanone (CID 66558378) is [4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1.
What is the InChIKey of [4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is HIFKHTGNHWXMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c26-20(15-7-9-24(10-8-15)22(27)21-6-3-11-28-21)12-18-16-4-1-2-5-17(16)19-13-23-14-25(18)19/h1-6,11,13-15,18,20,26H,7-10,12H2.
What are the key properties of [4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-thiophen-2-ylmethanone?
[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 393.51 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 66558378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).