tert-butyl 4-[7-oxo-2-(3-pyridin-4-ylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-yl]piperazine-1-carboxylate

C25H26N6O3S — CID 66668198

IUPACtert-butyl 4-[7-oxo-2-(3-pyridin-4-ylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(=O)nc3sc(-c4cccc(-c5ccncc5)c4)nn23)CC1
InChIInChI=1S/C25H26N6O3S/c1-25(2,3)34-24(33)30-13-11-29(12-14-30)21-16-20(32)27-23-31(21)28-22(35-23)19-6-4-5-18(15-19)17-7-9-26-10-8-17/h4-10,15-16H,11-14H2,1-3H3
InChIKeyPIKHPDUZRGETSD-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.94
Rot. Bonds3

About tert-butyl 4-[7-oxo-2-(3-pyridin-4-ylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[7-oxo-2-(3-pyridin-4-ylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 66668198) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is tert-butyl 4-[7-oxo-2-(3-pyridin-4-ylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-oxo-2-(3-pyridin-4-ylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID66668198
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Nametert-butyl 4-[7-oxo-2-(3-pyridin-4-ylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(=O)nc3sc(-c4cccc(-c5ccncc5)c4)nn23)CC1
InChIInChI=1S/C25H26N6O3S/c1-25(2,3)34-24(33)30-13-11-29(12-14-30)21-16-20(32)27-23-31(21)28-22(35-23)19-6-4-5-18(15-19)17-7-9-26-10-8-17/h4-10,15-16H,11-14H2,1-3H3
InChIKeyPIKHPDUZRGETSD-UHFFFAOYSA-N
XLogP3.94
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[7-oxo-2-(3-pyridin-4-ylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-pyridin-4-ylphenyl)carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate
CID 134519032
tert-butyl 4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazine-1-carboxylate
CID 143560928
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate
CID 157358895
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904
tert-butyl 4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate
CID 31121816
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-[1-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-3-yl]piperidine-1-carboxylate
CID 168922087
tert-butyl 4-(2-phenyl-1,3-thiazole-4-carbonyl)piperazine-1-carboxylate
CID 46684680
tert-butyl 4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate
CID 102033866

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-oxo-2-(3-pyridin-4-ylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-oxo-2-(3-pyridin-4-ylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-yl]piperazine-1-carboxylate (CID 66668198) is tert-butyl 4-[7-oxo-2-(3-pyridin-4-ylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-oxo-2-(3-pyridin-4-ylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-oxo-2-(3-pyridin-4-ylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(=O)nc3sc(-c4cccc(-c5ccncc5)c4)nn23)CC1.
What is the InChIKey of tert-butyl 4-[7-oxo-2-(3-pyridin-4-ylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is PIKHPDUZRGETSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-25(2,3)34-24(33)30-13-11-29(12-14-30)21-16-20(32)27-23-31(21)28-22(35-23)19-6-4-5-18(15-19)17-7-9-26-10-8-17/h4-10,15-16H,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-[7-oxo-2-(3-pyridin-4-ylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-oxo-2-(3-pyridin-4-ylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 490.59 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-oxo-2-(3-pyridin-4-ylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66668198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).