ethyl 2-[[3-(3-chlorophenyl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate

C27H30ClN3O4S — CID 70348274

IUPACethyl 2-[[3-(3-chlorophenyl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CN(CCCc2cccc(Cl)c2)C(=O)C2(c3ccc(OC)cn3)CC2)sc1C
InChIInChI=1S/C27H30ClN3O4S/c1-4-35-25(32)24-18(2)36-23(30-24)17-31(14-6-8-19-7-5-9-20(28)15-19)26(33)27(12-13-27)22-11-10-21(34-3)16-29-22/h5,7,9-11,15-16H,4,6,8,12-14,17H2,1-3H3
InChIKeyUETFQNSLJUFWMM-UHFFFAOYSA-N
MW528.07 g/mol
LogP5.38
Rot. Bonds11

About ethyl 2-[[3-(3-chlorophenyl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-[[3-(3-chlorophenyl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 70348274) has the molecular formula C27H30ClN3O4S and a molecular weight of 528.07 g/mol. Its IUPAC name is ethyl 2-[[3-(3-chlorophenyl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(3-chlorophenyl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID70348274
Molecular FormulaC27H30ClN3O4S
Molecular Weight528.07 g/mol
Exact Mass527.16
IUPAC Nameethyl 2-[[3-(3-chlorophenyl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CN(CCCc2cccc(Cl)c2)C(=O)C2(c3ccc(OC)cn3)CC2)sc1C
InChIInChI=1S/C27H30ClN3O4S/c1-4-35-25(32)24-18(2)36-23(30-24)17-31(14-6-8-19-7-5-9-20(28)15-19)26(33)27(12-13-27)22-11-10-21(34-3)16-29-22/h5,7,9-11,15-16H,4,6,8,12-14,17H2,1-3H3
InChIKeyUETFQNSLJUFWMM-UHFFFAOYSA-N
XLogP5.38
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.07
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[3-(5-chlorofuran-2-yl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70348390
ethyl 2-[[3-(4,5-dimethylfuran-2-yl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70348189
ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70348151
ethyl 2-[[[1-[1-(5-methoxy-2-pyridinyl)cyclopropyl]-1-oxo-4-[3-(2-trimethylsilylethynyl)phenyl]butan-2-yl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 142768829
ethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70348266
ethyl 2-[5-(4-methoxyphenyl)pentyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 161136638
ethyl 2-[[3-(3-fluorophenyl)propyl-[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70348276
(2R)-N-[3-(3-chlorophenyl)propyl]-N-[[4-[2-(dimethylsulfamoyl)acetyl]-5-methyl-1,3-thiazol-2-yl]methyl]-2-hydroxy-2-(6-methoxy-3-pyridinyl)acetamide
CID 152846839
2-[[3-(5-chlorothiophen-2-yl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-N-(dimethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 56943620
N-(dimethylsulfamoyl)-2-[[[1-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 70349258
2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 70349303
ethyl 2-[[3-(3-fluorophenyl)propylamino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70349122

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3-chlorophenyl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[3-(3-chlorophenyl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate (CID 70348274) is ethyl 2-[[3-(3-chlorophenyl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(3-chlorophenyl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[3-(3-chlorophenyl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(CN(CCCc2cccc(Cl)c2)C(=O)C2(c3ccc(OC)cn3)CC2)sc1C.
What is the InChIKey of ethyl 2-[[3-(3-chlorophenyl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is UETFQNSLJUFWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4S/c1-4-35-25(32)24-18(2)36-23(30-24)17-31(14-6-8-19-7-5-9-20(28)15-19)26(33)27(12-13-27)22-11-10-21(34-3)16-29-22/h5,7,9-11,15-16H,4,6,8,12-14,17H2,1-3H3.
What are the key properties of ethyl 2-[[3-(3-chlorophenyl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-[[3-(3-chlorophenyl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 528.07 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3-chlorophenyl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 70348274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).