methyl 1-[5-[7-bromo-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate

C22H25BrN6O3S — CID 123303148

IUPACmethyl 1-[5-[7-bromo-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C)(C(=O)OC)CC4)nc3)cc(Br)c2s1
InChIInChI=1S/C22H25BrN6O3S/c1-4-24-20(31)28-21-27-16-10-13(9-15(23)17(16)33-21)14-11-25-19(26-12-14)29-7-5-22(2,6-8-29)18(30)32-3/h9-12H,4-8H2,1-3H3,(H2,24,27,28,31)
InChIKeyVTBMJIXGINCQHG-UHFFFAOYSA-N
MW533.45 g/mol
LogP4.44
Rot. Bonds5

About methyl 1-[5-[7-bromo-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate

methyl 1-[5-[7-bromo-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate (PubChem CID 123303148) has the molecular formula C22H25BrN6O3S and a molecular weight of 533.45 g/mol. Its IUPAC name is methyl 1-[5-[7-bromo-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[7-bromo-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
PubChem CID123303148
Molecular FormulaC22H25BrN6O3S
Molecular Weight533.45 g/mol
Exact Mass532.09
IUPAC Namemethyl 1-[5-[7-bromo-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C)(C(=O)OC)CC4)nc3)cc(Br)c2s1
InChIInChI=1S/C22H25BrN6O3S/c1-4-24-20(31)28-21-27-16-10-13(9-15(23)17(16)33-21)14-11-25-19(26-12-14)29-7-5-22(2,6-8-29)18(30)32-3/h9-12H,4-8H2,1-3H3,(H2,24,27,28,31)
InChIKeyVTBMJIXGINCQHG-UHFFFAOYSA-N
XLogP4.44
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.45
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 1-[5-[7-bromo-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate with MolForge

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Related Compounds

1-[5-[2-(ethylcarbamoylamino)-7-(methoxymethyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 87222477
1-[5-[2-(ethylcarbamoylamino)-7-ethynyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 56953578
1-[5-[2-(ethylcarbamoylamino)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 173035851
1-[5-[2-(ethylcarbamoylamino)-7-(2-methoxy-1,3-thiazol-4-yl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 56953490
1-[5-[2-(ethylcarbamoylamino)-7-(3-methoxy-6-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 56952620
1-[5-[2-(ethylcarbamoylamino)-7-[[methyl(pyrimidin-2-yl)amino]methyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 56953404
ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-propanoyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate
CID 86664049
1-[5-[2-(ethylcarbamoylamino)-7-(morpholine-4-carbonyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 87222430
1-[5-[2-(ethylcarbamoylamino)-7-(3-fluoro-4-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 87222595
4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-morpholin-4-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 56953216
1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid
CID 72722664
4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-formyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid;4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-[(E)-methoxyiminomethyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid;4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-[(Z)-methoxyiminomethyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 159126455

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[7-bromo-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-[7-bromo-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate (CID 123303148) is methyl 1-[5-[7-bromo-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-[7-bromo-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-[7-bromo-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate is CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C)(C(=O)OC)CC4)nc3)cc(Br)c2s1.
What is the InChIKey of methyl 1-[5-[7-bromo-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate?
The InChIKey is VTBMJIXGINCQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN6O3S/c1-4-24-20(31)28-21-27-16-10-13(9-15(23)17(16)33-21)14-11-25-19(26-12-14)29-7-5-22(2,6-8-29)18(30)32-3/h9-12H,4-8H2,1-3H3,(H2,24,27,28,31).
What are the key properties of methyl 1-[5-[7-bromo-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate?
methyl 1-[5-[7-bromo-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate has a molecular weight of 533.45 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[7-bromo-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 123303148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).