7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C16H15N3OS — CID 4003769

IUPAC7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN2CCc3ccccc3C2)nc2sccn12
InChIInChI=1S/C16H15N3OS/c20-15-9-14(17-16-19(15)7-8-21-16)11-18-6-5-12-3-1-2-4-13(12)10-18/h1-4,7-9H,5-6,10-11H2
InChIKeyJDWUNTIWAMPWHO-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.31
Rot. Bonds2

About 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 4003769) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID4003769
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN2CCc3ccccc3C2)nc2sccn12
InChIInChI=1S/C16H15N3OS/c20-15-9-14(17-16-19(15)7-8-21-16)11-18-6-5-12-3-1-2-4-13(12)10-18/h1-4,7-9H,5-6,10-11H2
InChIKeyJDWUNTIWAMPWHO-UHFFFAOYSA-N
XLogP2.31
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 4003769) is 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CN2CCc3ccccc3C2)nc2sccn12.
What is the InChIKey of 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JDWUNTIWAMPWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c20-15-9-14(17-16-19(15)7-8-21-16)11-18-6-5-12-3-1-2-4-13(12)10-18/h1-4,7-9H,5-6,10-11H2.
What are the key properties of 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 297.38 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 4003769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).