2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide

C20H23N3O2S — CID 50943402

IUPAC2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCc1ccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)s1
InChIInChI=1S/C20H23N3O2S/c1-13-5-6-16(26-13)12-22-9-7-15(8-10-22)23-11-14-3-2-4-17(19(21)24)18(14)20(23)25/h2-6,15H,7-12H2,1H3,(H2,21,24)
InChIKeyOKRJSUCETUOTEB-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.78
Rot. Bonds4

About 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide

2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 50943402) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
PubChem CID50943402
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCc1ccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)s1
InChIInChI=1S/C20H23N3O2S/c1-13-5-6-16(26-13)12-22-9-7-15(8-10-22)23-11-14-3-2-4-17(19(21)24)18(14)20(23)25/h2-6,15H,7-12H2,1H3,(H2,21,24)
InChIKeyOKRJSUCETUOTEB-UHFFFAOYSA-N
XLogP2.78
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide (CID 50943402) is 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide is Cc1ccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)s1.
What is the InChIKey of 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is OKRJSUCETUOTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-13-5-6-16(26-13)12-22-9-7-15(8-10-22)23-11-14-3-2-4-17(19(21)24)18(14)20(23)25/h2-6,15H,7-12H2,1H3,(H2,21,24).
What are the key properties of 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 369.49 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 50943402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).