2-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-3H-isoindol-1-one

C17H19N3OS — CID 134788222

IUPAC2-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1C1CCN(Cc2cncs2)CC1
InChIInChI=1S/C17H19N3OS/c21-17-16-4-2-1-3-13(16)10-20(17)14-5-7-19(8-6-14)11-15-9-18-12-22-15/h1-4,9,12,14H,5-8,10-11H2
InChIKeyMURAGWQONQUAQU-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.76
Rot. Bonds3

About 2-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-3H-isoindol-1-one

2-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-3H-isoindol-1-one (PubChem CID 134788222) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-3H-isoindol-1-one
PubChem CID134788222
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name2-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1C1CCN(Cc2cncs2)CC1
InChIInChI=1S/C17H19N3OS/c21-17-16-4-2-1-3-13(16)10-20(17)14-5-7-19(8-6-14)11-15-9-18-12-22-15/h1-4,9,12,14H,5-8,10-11H2
InChIKeyMURAGWQONQUAQU-UHFFFAOYSA-N
XLogP2.76
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-3H-isoindol-1-one (CID 134788222) is 2-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-3H-isoindol-1-one is O=C1c2ccccc2CN1C1CCN(Cc2cncs2)CC1.
What is the InChIKey of 2-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-3H-isoindol-1-one?
The InChIKey is MURAGWQONQUAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c21-17-16-4-2-1-3-13(16)10-20(17)14-5-7-19(8-6-14)11-15-9-18-12-22-15/h1-4,9,12,14H,5-8,10-11H2.
What are the key properties of 2-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-3H-isoindol-1-one?
2-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-3H-isoindol-1-one has a molecular weight of 313.43 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 134788222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).