2-(2-methoxyphenyl)-7-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C25H25N5O3S — CID 50803061

IUPAC2-(2-methoxyphenyl)-7-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4cccc(C)c4)CC3)nc2s1
InChIInChI=1S/C25H25N5O3S/c1-17-6-5-7-18(14-17)24(32)29-12-10-28(11-13-29)16-19-15-22(31)30-25(26-19)34-23(27-30)20-8-3-4-9-21(20)33-2/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyJDLYDRAVROZRDO-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.09
Rot. Bonds5

About 2-(2-methoxyphenyl)-7-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-(2-methoxyphenyl)-7-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803061) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-7-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-7-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803061
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name2-(2-methoxyphenyl)-7-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4cccc(C)c4)CC3)nc2s1
InChIInChI=1S/C25H25N5O3S/c1-17-6-5-7-18(14-17)24(32)29-12-10-28(11-13-29)16-19-15-22(31)30-25(26-19)34-23(27-30)20-8-3-4-9-21(20)33-2/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyJDLYDRAVROZRDO-UHFFFAOYSA-N
XLogP3.09
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803190
7-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802811
7-[[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803176
2-(2-fluorophenyl)-7-[[4-(4-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802790
7-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802842
7-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803017
7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803044
2-(3-methoxyphenyl)-7-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802830
7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803229
2-(2-fluorophenyl)-7-[[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802908
7-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321186
(3-methylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470610

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-7-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(2-methoxyphenyl)-7-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803061) is 2-(2-methoxyphenyl)-7-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(2-methoxyphenyl)-7-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(2-methoxyphenyl)-7-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is COc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4cccc(C)c4)CC3)nc2s1.
What is the InChIKey of 2-(2-methoxyphenyl)-7-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JDLYDRAVROZRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-17-6-5-7-18(14-17)24(32)29-12-10-28(11-13-29)16-19-15-22(31)30-25(26-19)34-23(27-30)20-8-3-4-9-21(20)33-2/h3-9,14-15H,10-13,16H2,1-2H3.
What are the key properties of 2-(2-methoxyphenyl)-7-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(2-methoxyphenyl)-7-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 475.57 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-7-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).