4-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-N-phenylpiperazine-1-carboxamide

C23H21ClN6O2S — CID 50802810

IUPAC4-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)CC1
InChIInChI=1S/C23H21ClN6O2S/c24-19-9-5-4-8-18(19)21-27-30-20(31)14-17(26-23(30)33-21)15-28-10-12-29(13-11-28)22(32)25-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2,(H,25,32)
InChIKeySEHDXYHILAWFPO-UHFFFAOYSA-N
MW480.98 g/mol
LogP3.82
Rot. Bonds4

About 4-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-N-phenylpiperazine-1-carboxamide

4-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 50802810) has the molecular formula C23H21ClN6O2S and a molecular weight of 480.98 g/mol. Its IUPAC name is 4-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-N-phenylpiperazine-1-carboxamide
PubChem CID50802810
Molecular FormulaC23H21ClN6O2S
Molecular Weight480.98 g/mol
Exact Mass480.11
IUPAC Name4-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)CC1
InChIInChI=1S/C23H21ClN6O2S/c24-19-9-5-4-8-18(19)21-27-30-20(31)14-17(26-23(30)33-21)15-28-10-12-29(13-11-28)22(32)25-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2,(H,25,32)
InChIKeySEHDXYHILAWFPO-UHFFFAOYSA-N
XLogP3.82
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-phenylpiperazine-1-carboxamide
CID 50803415
N-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide
CID 50803181
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-(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-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802996
7-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803017
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-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803190
7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803759
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
N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-fluorobenzamide
CID 50777925

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-N-phenylpiperazine-1-carboxamide (CID 50802810) is 4-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-N-phenylpiperazine-1-carboxamide is O=C(Nc1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)CC1.
What is the InChIKey of 4-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is SEHDXYHILAWFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2S/c24-19-9-5-4-8-18(19)21-27-30-20(31)14-17(26-23(30)33-21)15-28-10-12-29(13-11-28)22(32)25-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2,(H,25,32).
What are the key properties of 4-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-N-phenylpiperazine-1-carboxamide?
4-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 480.98 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 50802810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).