7-[[(4-methylphenyl)methyl-propylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C23H24N4OS — CID 50803650

IUPAC7-[[(4-methylphenyl)methyl-propylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCN(Cc1ccc(C)cc1)Cc1cc(=O)n2nc(-c3ccccc3)sc2n1
InChIInChI=1S/C23H24N4OS/c1-3-13-26(15-18-11-9-17(2)10-12-18)16-20-14-21(28)27-23(24-20)29-22(25-27)19-7-5-4-6-8-19/h4-12,14H,3,13,15-16H2,1-2H3
InChIKeyFHPICUUYYNMIOY-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.54
Rot. Bonds7

About 7-[[(4-methylphenyl)methyl-propylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[(4-methylphenyl)methyl-propylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803650) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 7-[[(4-methylphenyl)methyl-propylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(4-methylphenyl)methyl-propylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803650
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name7-[[(4-methylphenyl)methyl-propylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCN(Cc1ccc(C)cc1)Cc1cc(=O)n2nc(-c3ccccc3)sc2n1
InChIInChI=1S/C23H24N4OS/c1-3-13-26(15-18-11-9-17(2)10-12-18)16-20-14-21(28)27-23(24-20)29-22(25-27)19-7-5-4-6-8-19/h4-12,14H,3,13,15-16H2,1-2H3
InChIKeyFHPICUUYYNMIOY-UHFFFAOYSA-N
XLogP4.54
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[(4-methylphenyl)methyl-propylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(4-methylphenyl)methyl-propylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803650) is 7-[[(4-methylphenyl)methyl-propylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(4-methylphenyl)methyl-propylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(4-methylphenyl)methyl-propylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCN(Cc1ccc(C)cc1)Cc1cc(=O)n2nc(-c3ccccc3)sc2n1.
What is the InChIKey of 7-[[(4-methylphenyl)methyl-propylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FHPICUUYYNMIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-3-13-26(15-18-11-9-17(2)10-12-18)16-20-14-21(28)27-23(24-20)29-22(25-27)19-7-5-4-6-8-19/h4-12,14H,3,13,15-16H2,1-2H3.
What are the key properties of 7-[[(4-methylphenyl)methyl-propylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[(4-methylphenyl)methyl-propylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 404.54 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(4-methylphenyl)methyl-propylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).