methyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate

C33H50N2O4SSi — CID 58423022

IUPACmethyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCN(CCO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C33H50N2O4SSi/c1-24-13-15-26(16-14-24)31(36)35(27-17-19-34(20-18-27)21-22-39-41(6,7)33(2,3)4)28-23-29(25-11-9-8-10-12-25)40-30(28)32(37)38-5/h8-12,23-24,26-27H,13-22H2,1-7H3
InChIKeyJMCSWMWDZFHRQK-UHFFFAOYSA-N
MW598.93 g/mol
LogP7.85
Rot. Bonds9

About methyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate

methyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate (PubChem CID 58423022) has the molecular formula C33H50N2O4SSi and a molecular weight of 598.93 g/mol. Its IUPAC name is methyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
PubChem CID58423022
Molecular FormulaC33H50N2O4SSi
Molecular Weight598.93 g/mol
Exact Mass598.33
IUPAC Namemethyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCN(CCO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C33H50N2O4SSi/c1-24-13-15-26(16-14-24)31(36)35(27-17-19-34(20-18-27)21-22-39-41(6,7)33(2,3)4)28-23-29(25-11-9-8-10-12-25)40-30(28)32(37)38-5/h8-12,23-24,26-27H,13-22H2,1-7H3
InChIKeyJMCSWMWDZFHRQK-UHFFFAOYSA-N
XLogP7.85
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.93
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate (CID 58423022) is methyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCN(CCO[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of methyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is JMCSWMWDZFHRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N2O4SSi/c1-24-13-15-26(16-14-24)31(36)35(27-17-19-34(20-18-27)21-22-39-41(6,7)33(2,3)4)28-23-29(25-11-9-8-10-12-25)40-30(28)32(37)38-5/h8-12,23-24,26-27H,13-22H2,1-7H3.
What are the key properties of methyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate?
methyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 598.93 g/mol, XLogP of 7.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 58423022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).