methyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate

C26H27N7O3S — CID 87223839

IUPACmethyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate
SMILESCCNC(=O)Nc1nc2cc(-c3cnnc(N4CCC(C(=O)OC)CC4)c3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C26H27N7O3S/c1-3-27-25(35)31-26-30-21-13-17(12-19(23(21)37-26)20-6-4-5-9-28-20)18-14-22(32-29-15-18)33-10-7-16(8-11-33)24(34)36-2/h4-6,9,12-16H,3,7-8,10-11H2,1-2H3,(H2,27,30,31,35)
InChIKeyAVSTYPIZKZPAJR-UHFFFAOYSA-N
MW517.62 g/mol
LogP4.35
Rot. Bonds6

About methyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate

methyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate (PubChem CID 87223839) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is methyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate
PubChem CID87223839
Molecular FormulaC26H27N7O3S
Molecular Weight517.62 g/mol
Exact Mass517.19
IUPAC Namemethyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate
SMILESCCNC(=O)Nc1nc2cc(-c3cnnc(N4CCC(C(=O)OC)CC4)c3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C26H27N7O3S/c1-3-27-25(35)31-26-30-21-13-17(12-19(23(21)37-26)20-6-4-5-9-28-20)18-14-22(32-29-15-18)33-10-7-16(8-11-33)24(34)36-2/h4-6,9,12-16H,3,7-8,10-11H2,1-2H3,(H2,27,30,31,35)
InChIKeyAVSTYPIZKZPAJR-UHFFFAOYSA-N
XLogP4.35
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[4-cyano-5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 123216677
1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
CID 72722804
1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid
CID 72722664
ethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate
CID 141463276
1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 118280483
1-(5-butoxy-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 87276227
1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 71765644
1-ethyl-3-[5-[2-[2-methyl-4-oxo-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 130417577
1-[5-(5-bromo-1-azoniabicyclo[5.1.0]octa-1,3,5-trien-3-yl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea
CID 123802463
ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 86664053
1-[5-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea
CID 123534708
ethyl 3-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-5-methyl-2H-1,2-oxazole-5-carboxylate
CID 123439465

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate (CID 87223839) is methyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate is CCNC(=O)Nc1nc2cc(-c3cnnc(N4CCC(C(=O)OC)CC4)c3)cc(-c3ccccn3)c2s1.
What is the InChIKey of methyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate?
The InChIKey is AVSTYPIZKZPAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-3-27-25(35)31-26-30-21-13-17(12-19(23(21)37-26)20-6-4-5-9-28-20)18-14-22(32-29-15-18)33-10-7-16(8-11-33)24(34)36-2/h4-6,9,12-16H,3,7-8,10-11H2,1-2H3,(H2,27,30,31,35).
What are the key properties of methyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate?
methyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate has a molecular weight of 517.62 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 87223839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).