N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide

C22H20N6O5S — CID 46321073

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2cc(=O)n3nc(-c4ccco4)sc3n2)CC1
InChIInChI=1S/C22H20N6O5S/c29-19-13-18(24-22-28(19)25-20(34-22)16-2-1-9-31-16)26-5-7-27(8-6-26)21(30)23-14-3-4-15-17(12-14)33-11-10-32-15/h1-4,9,12-13H,5-8,10-11H2,(H,23,30)
InChIKeyXNGKXFDVJMKTJK-UHFFFAOYSA-N
MW480.51 g/mol
LogP2.54
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide (PubChem CID 46321073) has the molecular formula C22H20N6O5S and a molecular weight of 480.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide
PubChem CID46321073
Molecular FormulaC22H20N6O5S
Molecular Weight480.51 g/mol
Exact Mass480.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2cc(=O)n3nc(-c4ccco4)sc3n2)CC1
InChIInChI=1S/C22H20N6O5S/c29-19-13-18(24-22-28(19)25-20(34-22)16-2-1-9-31-16)26-5-7-27(8-6-26)21(30)23-14-3-4-15-17(12-14)33-11-10-32-15/h1-4,9,12-13H,5-8,10-11H2,(H,23,30)
InChIKeyXNGKXFDVJMKTJK-UHFFFAOYSA-N
XLogP2.54
TPSA114.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(3,5-dimethylphenyl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide
CID 46321058
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50748059
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 113114690
N-(3-methoxyphenyl)-4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide
CID 46321037
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-pyrazol-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 47000985
4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
CID 46321039
N-(1,3-benzodioxol-5-yl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50947655
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56699420
N-(1,3-benzodioxol-5-yl)-4-(6-morpholin-4-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122335144
N-(1,3-benzodioxol-5-yl)-4-(6-piperidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334562
4-[(5-chlorothiophen-2-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
CID 17149149
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 42111913

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide (CID 46321073) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2cc(=O)n3nc(-c4ccco4)sc3n2)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide?
The InChIKey is XNGKXFDVJMKTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O5S/c29-19-13-18(24-22-28(19)25-20(34-22)16-2-1-9-31-16)26-5-7-27(8-6-26)21(30)23-14-3-4-15-17(12-14)33-11-10-32-15/h1-4,9,12-13H,5-8,10-11H2,(H,23,30).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide has a molecular weight of 480.51 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide is sourced from PubChem (CID 46321073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).