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

C32H39N3O4SSi — CID 142768829

IUPACethyl 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
SMILESCCOC(=O)c1nc(CNC(CCc2cccc(C#C[Si](C)(C)C)c2)C(=O)C2(c3ccc(OC)cn3)CC2)sc1C
InChIInChI=1S/C32H39N3O4SSi/c1-7-39-31(37)29-22(2)40-28(35-29)21-33-26(13-11-23-9-8-10-24(19-23)15-18-41(4,5)6)30(36)32(16-17-32)27-14-12-25(38-3)20-34-27/h8-10,12,14,19-20,26,33H,7,11,13,16-17,21H2,1-6H3
InChIKeyAXPKVSRSVOXWDW-UHFFFAOYSA-N
MW589.83 g/mol
LogP5.65
Rot. Bonds12

About 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

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 (PubChem CID 142768829) has the molecular formula C32H39N3O4SSi and a molecular weight of 589.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID142768829
Molecular FormulaC32H39N3O4SSi
Molecular Weight589.83 g/mol
Exact Mass589.24
IUPAC Nameethyl 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
SMILESCCOC(=O)c1nc(CNC(CCc2cccc(C#C[Si](C)(C)C)c2)C(=O)C2(c3ccc(OC)cn3)CC2)sc1C
InChIInChI=1S/C32H39N3O4SSi/c1-7-39-31(37)29-22(2)40-28(35-29)21-33-26(13-11-23-9-8-10-24(19-23)15-18-41(4,5)6)30(36)32(16-17-32)27-14-12-25(38-3)20-34-27/h8-10,12,14,19-20,26,33H,7,11,13,16-17,21H2,1-6H3
InChIKeyAXPKVSRSVOXWDW-UHFFFAOYSA-N
XLogP5.65
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.83
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1nc(CNC(CCc2cccc(C#C[Si](C)(C)C)c2)C(=O)C2(c3ccc(OC)cn3)CC2)sc1C.
What is the InChIKey of 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?
The InChIKey is AXPKVSRSVOXWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4SSi/c1-7-39-31(37)29-22(2)40-28(35-29)21-33-26(13-11-23-9-8-10-24(19-23)15-18-41(4,5)6)30(36)32(16-17-32)27-14-12-25(38-3)20-34-27/h8-10,12,14,19-20,26,33H,7,11,13,16-17,21H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 589.83 g/mol, XLogP of 5.65, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142768829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).