2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C20H24N4O2S — CID 133394633

IUPAC2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCOc1ccc2c(c1)CCN(c1nn3c(=O)cc(CCC)nc3s1)C2
InChIInChI=1S/C20H24N4O2S/c1-3-5-16-12-18(25)24-19(21-16)27-20(22-24)23-9-8-14-11-17(26-10-4-2)7-6-15(14)13-23/h6-7,11-12H,3-5,8-10,13H2,1-2H3
InChIKeyXRSWBDSZAGKSQO-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.45
Rot. Bonds6

About 2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133394633) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133394633
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCOc1ccc2c(c1)CCN(c1nn3c(=O)cc(CCC)nc3s1)C2
InChIInChI=1S/C20H24N4O2S/c1-3-5-16-12-18(25)24-19(21-16)27-20(22-24)23-9-8-14-11-17(26-10-4-2)7-6-15(14)13-23/h6-7,11-12H,3-5,8-10,13H2,1-2H3
InChIKeyXRSWBDSZAGKSQO-UHFFFAOYSA-N
XLogP3.45
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133394633) is 2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCOc1ccc2c(c1)CCN(c1nn3c(=O)cc(CCC)nc3s1)C2.
What is the InChIKey of 2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XRSWBDSZAGKSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-3-5-16-12-18(25)24-19(21-16)27-20(22-24)23-9-8-14-11-17(26-10-4-2)7-6-15(14)13-23/h6-7,11-12H,3-5,8-10,13H2,1-2H3.
What are the key properties of 2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 384.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133394633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).