2-cyclohexyl-5-[4-[6-(3-nitrophenyl)pyridazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole

C22H25N7O2S — CID 108772783

IUPAC2-cyclohexyl-5-[4-[6-(3-nitrophenyl)pyridazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cccc(-c2ccc(N3CCN(c4nnc(C5CCCCC5)s4)CC3)nn2)c1
InChIInChI=1S/C22H25N7O2S/c30-29(31)18-8-4-7-17(15-18)19-9-10-20(24-23-19)27-11-13-28(14-12-27)22-26-25-21(32-22)16-5-2-1-3-6-16/h4,7-10,15-16H,1-3,5-6,11-14H2
InChIKeyBARMYLYCIWRDSG-UHFFFAOYSA-N
MW451.56 g/mol
LogP4.28
Rot. Bonds5

About 2-cyclohexyl-5-[4-[6-(3-nitrophenyl)pyridazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole

2-cyclohexyl-5-[4-[6-(3-nitrophenyl)pyridazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole (PubChem CID 108772783) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is 2-cyclohexyl-5-[4-[6-(3-nitrophenyl)pyridazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-cyclohexyl-5-[4-[6-(3-nitrophenyl)pyridazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole
PubChem CID108772783
Molecular FormulaC22H25N7O2S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC Name2-cyclohexyl-5-[4-[6-(3-nitrophenyl)pyridazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cccc(-c2ccc(N3CCN(c4nnc(C5CCCCC5)s4)CC3)nn2)c1
InChIInChI=1S/C22H25N7O2S/c30-29(31)18-8-4-7-17(15-18)19-9-10-20(24-23-19)27-11-13-28(14-12-27)22-26-25-21(32-22)16-5-2-1-3-6-16/h4,7-10,15-16H,1-3,5-6,11-14H2
InChIKeyBARMYLYCIWRDSG-UHFFFAOYSA-N
XLogP4.28
TPSA101.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-nitrophenyl)-6-pyrrolidin-1-ylpyridazine
CID 52903888
3-(4-cyclopropylpiperazin-1-yl)-6-(3-nitrophenyl)pyridazine
CID 58006601
2-(3-nitrophenyl)-6-pyrrolidin-1-ylpyridine
CID 59825455
3-(4-methylpiperidin-1-yl)-6-(4-nitrophenyl)pyridazine
CID 155759066
2-methyl-5-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]-1,3,4-thiadiazole
CID 108772733
4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 142998023
4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 55827189
4-(3-nitrophenyl)-2-piperidin-1-ylpyrimidine
CID 66493923
2-(azepan-1-yl)-5-cyclopropyl-1,3,4-thiadiazole
CID 133365790
3-(4-chlorophenyl)-6-[6-(3-nitrophenyl)pyridazin-3-yl]-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine
CID 108777512
2-cyclopropyl-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-thiadiazole
CID 133366189
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 108729749

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-[4-[6-(3-nitrophenyl)pyridazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-cyclohexyl-5-[4-[6-(3-nitrophenyl)pyridazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole (CID 108772783) is 2-cyclohexyl-5-[4-[6-(3-nitrophenyl)pyridazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-cyclohexyl-5-[4-[6-(3-nitrophenyl)pyridazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-cyclohexyl-5-[4-[6-(3-nitrophenyl)pyridazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole is O=[N+]([O-])c1cccc(-c2ccc(N3CCN(c4nnc(C5CCCCC5)s4)CC3)nn2)c1.
What is the InChIKey of 2-cyclohexyl-5-[4-[6-(3-nitrophenyl)pyridazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole?
The InChIKey is BARMYLYCIWRDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2S/c30-29(31)18-8-4-7-17(15-18)19-9-10-20(24-23-19)27-11-13-28(14-12-27)22-26-25-21(32-22)16-5-2-1-3-6-16/h4,7-10,15-16H,1-3,5-6,11-14H2.
What are the key properties of 2-cyclohexyl-5-[4-[6-(3-nitrophenyl)pyridazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole?
2-cyclohexyl-5-[4-[6-(3-nitrophenyl)pyridazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole has a molecular weight of 451.56 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-[4-[6-(3-nitrophenyl)pyridazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 108772783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).