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

C24H24N6O3S — CID 46321037

IUPACN-(3-methoxyphenyl)-4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1
InChIInChI=1S/C24H24N6O3S/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)
InChIKeyGXLGRPJRUXVPGH-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.49
Rot. Bonds4

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

N-(3-methoxyphenyl)-4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide (PubChem CID 46321037) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide
PubChem CID46321037
Molecular FormulaC24H24N6O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC NameN-(3-methoxyphenyl)-4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1
InChIInChI=1S/C24H24N6O3S/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)
InChIKeyGXLGRPJRUXVPGH-UHFFFAOYSA-N
XLogP3.49
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide (CID 46321037) is N-(3-methoxyphenyl)-4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide is COc1cccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide?
The InChIKey is GXLGRPJRUXVPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S/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 N-(3-methoxyphenyl)-4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide?
N-(3-methoxyphenyl)-4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide is sourced from PubChem (CID 46321037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).