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

C23H22ClN3OS — CID 50802654

IUPAC7-[[(4-chlorophenyl)methyl-propylamino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCCN(Cc1ccc(Cl)cc1)Cc1cc(=O)n2c(-c3ccccc3)csc2n1
InChIInChI=1S/C23H22ClN3OS/c1-2-12-26(14-17-8-10-19(24)11-9-17)15-20-13-22(28)27-21(16-29-23(27)25-20)18-6-4-3-5-7-18/h3-11,13,16H,2,12,14-15H2,1H3
InChIKeyDBOWXWPSWCKQNF-UHFFFAOYSA-N
MW423.97 g/mol
LogP5.49
Rot. Bonds7

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

7-[[(4-chlorophenyl)methyl-propylamino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50802654) has the molecular formula C23H22ClN3OS and a molecular weight of 423.97 g/mol. Its IUPAC name is 7-[[(4-chlorophenyl)methyl-propylamino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(4-chlorophenyl)methyl-propylamino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID50802654
Molecular FormulaC23H22ClN3OS
Molecular Weight423.97 g/mol
Exact Mass423.12
IUPAC Name7-[[(4-chlorophenyl)methyl-propylamino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCCN(Cc1ccc(Cl)cc1)Cc1cc(=O)n2c(-c3ccccc3)csc2n1
InChIInChI=1S/C23H22ClN3OS/c1-2-12-26(14-17-8-10-19(24)11-9-17)15-20-13-22(28)27-21(16-29-23(27)25-20)18-6-4-3-5-7-18/h3-11,13,16H,2,12,14-15H2,1H3
InChIKeyDBOWXWPSWCKQNF-UHFFFAOYSA-N
XLogP5.49
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.97
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(dibenzylamino)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 50802741
7-[[benzyl(propyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46357792
7-[[2-methylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46357900
7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46357949
7-[[(4-methylphenyl)methyl-propylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803650
2-[[(4-chlorophenyl)methyl-propylamino]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 50787885
2-ethyl-7-[[(4-propan-2-ylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803467
7-hydroxy-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 135542318
2-butyl-7-[[(4-chlorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803584
7-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 50802704
7-[[(4-ethoxyphenyl)methyl-propylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803527
7-[(4-benzylpiperidin-1-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42996454

Frequently Asked Questions

What is the IUPAC name of 7-[[(4-chlorophenyl)methyl-propylamino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(4-chlorophenyl)methyl-propylamino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 50802654) is 7-[[(4-chlorophenyl)methyl-propylamino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(4-chlorophenyl)methyl-propylamino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(4-chlorophenyl)methyl-propylamino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCCN(Cc1ccc(Cl)cc1)Cc1cc(=O)n2c(-c3ccccc3)csc2n1.
What is the InChIKey of 7-[[(4-chlorophenyl)methyl-propylamino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DBOWXWPSWCKQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3OS/c1-2-12-26(14-17-8-10-19(24)11-9-17)15-20-13-22(28)27-21(16-29-23(27)25-20)18-6-4-3-5-7-18/h3-11,13,16H,2,12,14-15H2,1H3.
What are the key properties of 7-[[(4-chlorophenyl)methyl-propylamino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[(4-chlorophenyl)methyl-propylamino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 423.97 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(4-chlorophenyl)methyl-propylamino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50802654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).