4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide

C24H24N6O2S2 — CID 46321039

IUPAC4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
SMILESCSc1cccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1
InChIInChI=1S/C24H24N6O2S2/c1-16-6-3-4-9-19(16)22-27-30-21(31)15-20(26-24(30)34-22)28-10-12-29(13-11-28)23(32)25-17-7-5-8-18(14-17)33-2/h3-9,14-15H,10-13H2,1-2H3,(H,25,32)
InChIKeyRTOABYWEKMALKN-UHFFFAOYSA-N
MW492.63 g/mol
LogP4.20
Rot. Bonds4

About 4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide

4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide (PubChem CID 46321039) has the molecular formula C24H24N6O2S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
PubChem CID46321039
Molecular FormulaC24H24N6O2S2
Molecular Weight492.63 g/mol
Exact Mass492.14
IUPAC Name4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
SMILESCSc1cccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1
InChIInChI=1S/C24H24N6O2S2/c1-16-6-3-4-9-19(16)22-27-30-21(31)15-20(26-24(30)34-22)28-10-12-29(13-11-28)23(32)25-17-7-5-8-18(14-17)33-2/h3-9,14-15H,10-13H2,1-2H3,(H,25,32)
InChIKeyRTOABYWEKMALKN-UHFFFAOYSA-N
XLogP4.20
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide (CID 46321039) is 4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide is CSc1cccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1.
What is the InChIKey of 4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide?
The InChIKey is RTOABYWEKMALKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S2/c1-16-6-3-4-9-19(16)22-27-30-21(31)15-20(26-24(30)34-22)28-10-12-29(13-11-28)23(32)25-17-7-5-8-18(14-17)33-2/h3-9,14-15H,10-13H2,1-2H3,(H,25,32).
What are the key properties of 4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide?
4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide has a molecular weight of 492.63 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 46321039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).