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

C22H22N6O3S — CID 46321058

IUPACN-(3,5-dimethylphenyl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccco5)sc4n3)CC2)c1
InChIInChI=1S/C22H22N6O3S/c1-14-10-15(2)12-16(11-14)23-21(30)27-7-5-26(6-8-27)18-13-19(29)28-22(24-18)32-20(25-28)17-4-3-9-31-17/h3-4,9-13H,5-8H2,1-2H3,(H,23,30)
InChIKeyBCCYXZWPDCEVNE-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.38
Rot. Bonds3

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

N-(3,5-dimethylphenyl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide (PubChem CID 46321058) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide
PubChem CID46321058
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC NameN-(3,5-dimethylphenyl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccco5)sc4n3)CC2)c1
InChIInChI=1S/C22H22N6O3S/c1-14-10-15(2)12-16(11-14)23-21(30)27-7-5-26(6-8-27)18-13-19(29)28-22(24-18)32-20(25-28)17-4-3-9-31-17/h3-4,9-13H,5-8H2,1-2H3,(H,23,30)
InChIKeyBCCYXZWPDCEVNE-UHFFFAOYSA-N
XLogP3.38
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-(3-methoxyphenyl)-4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide
CID 46321037
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-(3,5-dimethylphenyl)-4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334290
7-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50777945
4-[3-(furan-2-yl)-1,2,4-thiadiazol-5-yl]-N-phenylpiperazine-1-carboxamide
CID 15979377
N-(3,5-dimethylphenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53010087
N-(3,5-dimethylphenyl)-4-pyrazin-2-ylpiperazine-1-carboxamide
CID 23605252
N-(3,5-dimethylphenyl)-4-(2-morpholin-4-ylphenyl)piperazine-1-carboxamide
CID 113111814
3,6-bis(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 655862
4-[6-(furan-2-yl)-2-oxo-1H-pyridine-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56510199
N-(3,5-dimethylphenyl)-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 47001350

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-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-(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) is N-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide is Cc1cc(C)cc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccco5)sc4n3)CC2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide?
The InChIKey is BCCYXZWPDCEVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-14-10-15(2)12-16(11-14)23-21(30)27-7-5-26(6-8-27)18-13-19(29)28-22(24-18)32-20(25-28)17-4-3-9-31-17/h3-4,9-13H,5-8H2,1-2H3,(H,23,30).
What are the key properties of N-(3,5-dimethylphenyl)-4-[2-(furan-2-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide?
N-(3,5-dimethylphenyl)-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 450.52 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-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 46321058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).