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

C26H27N5O5S — CID 50803176

IUPAC7-[[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(OCC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5OC)sc4n3)CC2)cc1
InChIInChI=1S/C26H27N5O5S/c1-34-19-7-9-20(10-8-19)36-17-24(33)30-13-11-29(12-14-30)16-18-15-23(32)31-26(27-18)37-25(28-31)21-5-3-4-6-22(21)35-2/h3-10,15H,11-14,16-17H2,1-2H3
InChIKeyBNVLUJNYVSSZCH-UHFFFAOYSA-N
MW521.60 g/mol
LogP2.56
Rot. Bonds8

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

7-[[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803176) has the molecular formula C26H27N5O5S and a molecular weight of 521.60 g/mol. Its IUPAC name is 7-[[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803176
Molecular FormulaC26H27N5O5S
Molecular Weight521.60 g/mol
Exact Mass521.17
IUPAC Name7-[[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(OCC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5OC)sc4n3)CC2)cc1
InChIInChI=1S/C26H27N5O5S/c1-34-19-7-9-20(10-8-19)36-17-24(33)30-13-11-29(12-14-30)16-18-15-23(32)31-26(27-18)37-25(28-31)21-5-3-4-6-22(21)35-2/h3-10,15H,11-14,16-17H2,1-2H3
InChIKeyBNVLUJNYVSSZCH-UHFFFAOYSA-N
XLogP2.56
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802969
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-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802996
7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803759
2-(2-methoxyphenyl)-7-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803061
7-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803190
2-(4-fluorophenyl)-7-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803058
7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803087
2-(2-fluorophenyl)-7-[[4-(2-phenylsulfanylacetyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802997
7-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42920584
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

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 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) is 7-[[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is COc1ccc(OCC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5OC)sc4n3)CC2)cc1.
What is the InChIKey of 7-[[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BNVLUJNYVSSZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5S/c1-34-19-7-9-20(10-8-19)36-17-24(33)30-13-11-29(12-14-30)16-18-15-23(32)31-26(27-18)37-25(28-31)21-5-3-4-6-22(21)35-2/h3-10,15H,11-14,16-17H2,1-2H3.
What are the key properties of 7-[[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 521.60 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).