2-[1-(cyclohexen-1-yl)-5-phenyl-4-piperidin-1-yl-2-pyrazin-2-yl-2-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-4-pyridin-2-yl-3-pyrimidin-2-ylcyclohexyl]-1,3-thiazole

C46H45N11S — CID 141441766

IUPAC2-[1-(cyclohexen-1-yl)-5-phenyl-4-piperidin-1-yl-2-pyrazin-2-yl-2-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-4-pyridin-2-yl-3-pyrimidin-2-ylcyclohexyl]-1,3-thiazole
SMILESC1=C(C2(c3nccs3)CC(c3ccccc3)C(c3ccccn3)(N3CCCCC3)C(c3cccnn3)(c3ncccn3)C2(c2cnccn2)c2ccn[nH]2)CCCC1
InChIInChI=1S/C46H45N11S/c1-4-14-34(15-5-1)36-32-43(42-52-28-31-58-42,35-16-6-2-7-17-35)44(38-20-25-54-56-38,40-33-47-26-27-49-40)45(37-19-12-24-53-55-37,41-50-22-13-23-51-41)46(36,39-18-8-9-21-48-39)57-29-10-3-11-30-57/h1,4-5,8-9,12-16,18-28,31,33,36H,2-3,6-7,10-11,17,29-30,32H2,(H,54,56)
InChIKeyZOXOJDDPFZSORY-UHFFFAOYSA-N
MW784.01 g/mol
LogP7.91
Rot. Bonds9

About 2-[1-(cyclohexen-1-yl)-5-phenyl-4-piperidin-1-yl-2-pyrazin-2-yl-2-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-4-pyridin-2-yl-3-pyrimidin-2-ylcyclohexyl]-1,3-thiazole

2-[1-(cyclohexen-1-yl)-5-phenyl-4-piperidin-1-yl-2-pyrazin-2-yl-2-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-4-pyridin-2-yl-3-pyrimidin-2-ylcyclohexyl]-1,3-thiazole (PubChem CID 141441766) has the molecular formula C46H45N11S and a molecular weight of 784.01 g/mol. Its IUPAC name is 2-[1-(cyclohexen-1-yl)-5-phenyl-4-piperidin-1-yl-2-pyrazin-2-yl-2-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-4-pyridin-2-yl-3-pyrimidin-2-ylcyclohexyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(cyclohexen-1-yl)-5-phenyl-4-piperidin-1-yl-2-pyrazin-2-yl-2-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-4-pyridin-2-yl-3-pyrimidin-2-ylcyclohexyl]-1,3-thiazole
PubChem CID141441766
Molecular FormulaC46H45N11S
Molecular Weight784.01 g/mol
Exact Mass783.36
IUPAC Name2-[1-(cyclohexen-1-yl)-5-phenyl-4-piperidin-1-yl-2-pyrazin-2-yl-2-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-4-pyridin-2-yl-3-pyrimidin-2-ylcyclohexyl]-1,3-thiazole
SMILESC1=C(C2(c3nccs3)CC(c3ccccc3)C(c3ccccn3)(N3CCCCC3)C(c3cccnn3)(c3ncccn3)C2(c2cnccn2)c2ccn[nH]2)CCCC1
InChIInChI=1S/C46H45N11S/c1-4-14-34(15-5-1)36-32-43(42-52-28-31-58-42,35-16-6-2-7-17-35)44(38-20-25-54-56-38,40-33-47-26-27-49-40)45(37-19-12-24-53-55-37,41-50-22-13-23-51-41)46(36,39-18-8-9-21-48-39)57-29-10-3-11-30-57/h1,4-5,8-9,12-16,18-28,31,33,36H,2-3,6-7,10-11,17,29-30,32H2,(H,54,56)
InChIKeyZOXOJDDPFZSORY-UHFFFAOYSA-N
XLogP7.91
TPSA135.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.01
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[1-(cyclohexen-1-yl)-5-phenyl-4-piperidin-1-yl-2-pyrazin-2-yl-2-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-4-pyridin-2-yl-3-pyrimidin-2-ylcyclohexyl]-1,3-thiazole with MolForge

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Related Compounds

4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine
CID 134474243
[4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
CID 146424365
2-[2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyrimidin-3-yl]-1,3-thiazole
CID 25189224
2-[5-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole
CID 25189467
2-Methyl-6-phenyl-5-[4-({4-[5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidine
CID 25190217
5-phenyl-6-[4-[[4-(3-pyridin-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3]thiazole
CID 67028084
2-[3-[5-[4-[2-(4-Pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-2-yl]pyrimidin-2-yl]pyridazin-4-yl]-4-(1,3-thiazol-4-yl)-1,3-thiazole
CID 123502105
2-[5-Piperazin-1-yl-4-pyrazin-2-yl-2-pyridazin-3-yl-3-pyrimidin-2-yl-6-(1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 141040408
2-[1-Pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-2-pyrimidin-2-yl-3-(1,3-thiazolidin-2-yl)-4-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-benzothiazole
CID 141054319
2-[1-Piperidin-1-yl-2-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-3-pyrimidin-2-yl-4-(1,3-thiazolidin-2-yl)piperidin-4-yl]-1,3-benzothiazole
CID 141054336
2-[6-(1H-imidazol-2-yl)-3-pyrazin-2-yl-2-pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-yl-1-(1H-pyrrol-2-yl)indol-7-yl]-1,3-thiazole
CID 141121732
2-[1-Piperidin-1-yl-2-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-3-pyrimidin-2-yl-4-(1,3-thiazolidin-2-yl)piperidin-4-yl]-1,3-thiazole
CID 141123565

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohexen-1-yl)-5-phenyl-4-piperidin-1-yl-2-pyrazin-2-yl-2-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-4-pyridin-2-yl-3-pyrimidin-2-ylcyclohexyl]-1,3-thiazole?
The IUPAC name of 2-[1-(cyclohexen-1-yl)-5-phenyl-4-piperidin-1-yl-2-pyrazin-2-yl-2-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-4-pyridin-2-yl-3-pyrimidin-2-ylcyclohexyl]-1,3-thiazole (CID 141441766) is 2-[1-(cyclohexen-1-yl)-5-phenyl-4-piperidin-1-yl-2-pyrazin-2-yl-2-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-4-pyridin-2-yl-3-pyrimidin-2-ylcyclohexyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(cyclohexen-1-yl)-5-phenyl-4-piperidin-1-yl-2-pyrazin-2-yl-2-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-4-pyridin-2-yl-3-pyrimidin-2-ylcyclohexyl]-1,3-thiazole?
The canonical SMILES for 2-[1-(cyclohexen-1-yl)-5-phenyl-4-piperidin-1-yl-2-pyrazin-2-yl-2-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-4-pyridin-2-yl-3-pyrimidin-2-ylcyclohexyl]-1,3-thiazole is C1=C(C2(c3nccs3)CC(c3ccccc3)C(c3ccccn3)(N3CCCCC3)C(c3cccnn3)(c3ncccn3)C2(c2cnccn2)c2ccn[nH]2)CCCC1.
What is the InChIKey of 2-[1-(cyclohexen-1-yl)-5-phenyl-4-piperidin-1-yl-2-pyrazin-2-yl-2-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-4-pyridin-2-yl-3-pyrimidin-2-ylcyclohexyl]-1,3-thiazole?
The InChIKey is ZOXOJDDPFZSORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45N11S/c1-4-14-34(15-5-1)36-32-43(42-52-28-31-58-42,35-16-6-2-7-17-35)44(38-20-25-54-56-38,40-33-47-26-27-49-40)45(37-19-12-24-53-55-37,41-50-22-13-23-51-41)46(36,39-18-8-9-21-48-39)57-29-10-3-11-30-57/h1,4-5,8-9,12-16,18-28,31,33,36H,2-3,6-7,10-11,17,29-30,32H2,(H,54,56).
What are the key properties of 2-[1-(cyclohexen-1-yl)-5-phenyl-4-piperidin-1-yl-2-pyrazin-2-yl-2-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-4-pyridin-2-yl-3-pyrimidin-2-ylcyclohexyl]-1,3-thiazole?
2-[1-(cyclohexen-1-yl)-5-phenyl-4-piperidin-1-yl-2-pyrazin-2-yl-2-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-4-pyridin-2-yl-3-pyrimidin-2-ylcyclohexyl]-1,3-thiazole has a molecular weight of 784.01 g/mol, XLogP of 7.91, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexen-1-yl)-5-phenyl-4-piperidin-1-yl-2-pyrazin-2-yl-2-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-4-pyridin-2-yl-3-pyrimidin-2-ylcyclohexyl]-1,3-thiazole is sourced from PubChem (CID 141441766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).