methyl 5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate

C28H34N6O5S — CID 70955190

IUPACmethyl 5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(CN(C)CC2CCCO2)ccc1NC(=O)c1csc(N2CCC(Oc3ncccn3)CC2)n1
InChIInChI=1S/C28H34N6O5S/c1-33(17-21-5-3-14-38-21)16-19-6-7-23(22(15-19)26(36)37-2)31-25(35)24-18-40-28(32-24)34-12-8-20(9-13-34)39-27-29-10-4-11-30-27/h4,6-7,10-11,15,18,20-21H,3,5,8-9,12-14,16-17H2,1-2H3,(H,31,35)
InChIKeyYRQWIYHAGIFECG-UHFFFAOYSA-N
MW566.68 g/mol
LogP3.63
Rot. Bonds10

About methyl 5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate

methyl 5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate (PubChem CID 70955190) has the molecular formula C28H34N6O5S and a molecular weight of 566.68 g/mol. Its IUPAC name is methyl 5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate
PubChem CID70955190
Molecular FormulaC28H34N6O5S
Molecular Weight566.68 g/mol
Exact Mass566.23
IUPAC Namemethyl 5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(CN(C)CC2CCCO2)ccc1NC(=O)c1csc(N2CCC(Oc3ncccn3)CC2)n1
InChIInChI=1S/C28H34N6O5S/c1-33(17-21-5-3-14-38-21)16-19-6-7-23(22(15-19)26(36)37-2)31-25(35)24-18-40-28(32-24)34-12-8-20(9-13-34)39-27-29-10-4-11-30-27/h4,6-7,10-11,15,18,20-21H,3,5,8-9,12-14,16-17H2,1-2H3,(H,31,35)
InChIKeyYRQWIYHAGIFECG-UHFFFAOYSA-N
XLogP3.63
TPSA119.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-[4-ethyl-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
CID 70955440
N-[2-(2-methoxyethylcarbamoyl)-4-[(2S)-2-(methoxymethyl)morpholin-4-yl]phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
CID 70956744
N-[2-methoxy-4-(methylsulfonylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
CID 70955212
4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid
CID 67528560
N-[4-[(2S)-2-ethylpyrrolidin-1-yl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
CID 70955403
2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(2,5-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 70869937
methyl 2-(4-pyridin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxylate
CID 70845805
2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 70955249
N-[4-(chloromethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 89134020
2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
CID 107880722
2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-5-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 70955478
methyl 5-fluoro-2-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]benzoate
CID 95333409

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate (CID 70955190) is methyl 5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate is COC(=O)c1cc(CN(C)CC2CCCO2)ccc1NC(=O)c1csc(N2CCC(Oc3ncccn3)CC2)n1.
What is the InChIKey of methyl 5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate?
The InChIKey is YRQWIYHAGIFECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O5S/c1-33(17-21-5-3-14-38-21)16-19-6-7-23(22(15-19)26(36)37-2)31-25(35)24-18-40-28(32-24)34-12-8-20(9-13-34)39-27-29-10-4-11-30-27/h4,6-7,10-11,15,18,20-21H,3,5,8-9,12-14,16-17H2,1-2H3,(H,31,35).
What are the key properties of methyl 5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate?
methyl 5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate has a molecular weight of 566.68 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 70955190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).