ethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate

C25H27N7O3S — CID 141463276

IUPACethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(NC(C)(C)C(=O)OCC)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C25H27N7O3S/c1-5-26-23(34)31-24-30-19-12-15(11-17(20(19)36-24)18-9-7-8-10-27-18)16-13-28-22(29-14-16)32-25(3,4)21(33)35-6-2/h7-14H,5-6H2,1-4H3,(H,28,29,32)(H2,26,30,31,34)
InChIKeyJNOKHIYTJPBFBT-UHFFFAOYSA-N
MW505.60 g/mol
LogP4.71
Rot. Bonds8

About ethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate

ethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate (PubChem CID 141463276) has the molecular formula C25H27N7O3S and a molecular weight of 505.60 g/mol. Its IUPAC name is ethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate
PubChem CID141463276
Molecular FormulaC25H27N7O3S
Molecular Weight505.60 g/mol
Exact Mass505.19
IUPAC Nameethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(NC(C)(C)C(=O)OCC)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C25H27N7O3S/c1-5-26-23(34)31-24-30-19-12-15(11-17(20(19)36-24)18-9-7-8-10-27-18)16-13-28-22(29-14-16)32-25(3,4)21(33)35-6-2/h7-14H,5-6H2,1-4H3,(H,28,29,32)(H2,26,30,31,34)
InChIKeyJNOKHIYTJPBFBT-UHFFFAOYSA-N
XLogP4.71
TPSA131.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 118280483
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
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
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-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid
CID 72722664
1-(5-butoxy-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 87276227
1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea
CID 118524409
methyl 2-[[5-[2-(ethylcarbamoylamino)-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]sulfamoyl]acetate
CID 118280500
1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-(methylsulfamoylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
CID 118280568
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
1-ethyl-3-[5-[2-[(1-hydroxy-2-methylpropan-2-yl)sulfonylamino]pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]urea
CID 118280787
1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea
CID 24864399

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate (CID 141463276) is ethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate is CCNC(=O)Nc1nc2cc(-c3cnc(NC(C)(C)C(=O)OCC)nc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of ethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate?
The InChIKey is JNOKHIYTJPBFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3S/c1-5-26-23(34)31-24-30-19-12-15(11-17(20(19)36-24)18-9-7-8-10-27-18)16-13-28-22(29-14-16)32-25(3,4)21(33)35-6-2/h7-14H,5-6H2,1-4H3,(H,28,29,32)(H2,26,30,31,34).
What are the key properties of ethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate?
ethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate has a molecular weight of 505.60 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate is sourced from PubChem (CID 141463276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).