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

C21H20N6O2S2 — CID 50803415

IUPAC4-[(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4cccs4)sc3n2)CC1
InChIInChI=1S/C21H20N6O2S2/c28-18-13-16(23-21-27(18)24-19(31-21)17-7-4-12-30-17)14-25-8-10-26(11-9-25)20(29)22-15-5-2-1-3-6-15/h1-7,12-13H,8-11,14H2,(H,22,29)
InChIKeyPLPQCYHYOADFAA-UHFFFAOYSA-N
MW452.57 g/mol
LogP3.23
Rot. Bonds4

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

4-[(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 50803415) has the molecular formula C21H20N6O2S2 and a molecular weight of 452.57 g/mol. Its IUPAC name is 4-[(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-phenylpiperazine-1-carboxamide
PubChem CID50803415
Molecular FormulaC21H20N6O2S2
Molecular Weight452.57 g/mol
Exact Mass452.11
IUPAC Name4-[(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4cccs4)sc3n2)CC1
InChIInChI=1S/C21H20N6O2S2/c28-18-13-16(23-21-27(18)24-19(31-21)17-7-4-12-30-17)14-25-8-10-26(11-9-25)20(29)22-15-5-2-1-3-6-15/h1-7,12-13H,8-11,14H2,(H,22,29)
InChIKeyPLPQCYHYOADFAA-UHFFFAOYSA-N
XLogP3.23
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-N-phenylpiperazine-1-carboxamide
CID 50802810
N-phenyl-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30464344
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
7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46322299
N-phenyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185519
2-phenyl-7-[[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 94081540
2-(2-fluorophenyl)-7-[[4-(2-phenylsulfanylacetyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802997
N-(2,5-dimethylphenyl)-4-[[2-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]piperazine-1-carboxamide
CID 50803640
2-methyl-7-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 47535403
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-fluorophenyl)-7-[[4-(4-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802790
N-[4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]phenyl]benzamide
CID 46632626

Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-phenylpiperazine-1-carboxamide (CID 50803415) is 4-[(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-phenylpiperazine-1-carboxamide is O=C(Nc1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4cccs4)sc3n2)CC1.
What is the InChIKey of 4-[(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is PLPQCYHYOADFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S2/c28-18-13-16(23-21-27(18)24-19(31-21)17-7-4-12-30-17)14-25-8-10-26(11-9-25)20(29)22-15-5-2-1-3-6-15/h1-7,12-13H,8-11,14H2,(H,22,29).
What are the key properties of 4-[(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-phenylpiperazine-1-carboxamide?
4-[(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 452.57 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 50803415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).