ethyl 4-[(4-chlorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylate

C21H24ClNO3S — CID 25452245

IUPACethyl 4-[(4-chlorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2ccc(C)s2)CC1
InChIInChI=1S/C21H24ClNO3S/c1-3-26-20(25)21(14-16-5-7-17(22)8-6-16)10-12-23(13-11-21)19(24)18-9-4-15(2)27-18/h4-9H,3,10-14H2,1-2H3
InChIKeyCJZLXFCUZOHUTL-UHFFFAOYSA-N
MW405.95 g/mol
LogP4.74
Rot. Bonds5

About ethyl 4-[(4-chlorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylate

ethyl 4-[(4-chlorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylate (PubChem CID 25452245) has the molecular formula C21H24ClNO3S and a molecular weight of 405.95 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylate
PubChem CID25452245
Molecular FormulaC21H24ClNO3S
Molecular Weight405.95 g/mol
Exact Mass405.12
IUPAC Nameethyl 4-[(4-chlorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2ccc(C)s2)CC1
InChIInChI=1S/C21H24ClNO3S/c1-3-26-20(25)21(14-16-5-7-17(22)8-6-16)10-12-23(13-11-21)19(24)18-9-4-15(2)27-18/h4-9H,3,10-14H2,1-2H3
InChIKeyCJZLXFCUZOHUTL-UHFFFAOYSA-N
XLogP4.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylate (CID 25452245) is ethyl 4-[(4-chlorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2ccc(C)s2)CC1.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is CJZLXFCUZOHUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3S/c1-3-26-20(25)21(14-16-5-7-17(22)8-6-16)10-12-23(13-11-21)19(24)18-9-4-15(2)27-18/h4-9H,3,10-14H2,1-2H3.
What are the key properties of ethyl 4-[(4-chlorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylate?
ethyl 4-[(4-chlorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 405.95 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 25452245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).