methyl 4-(4-thiophen-3-ylpiperidine-1-carbonyl)benzoate

C18H19NO3S — CID 71786977

IUPACmethyl 4-(4-thiophen-3-ylpiperidine-1-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(c3ccsc3)CC2)cc1
InChIInChI=1S/C18H19NO3S/c1-22-18(21)15-4-2-14(3-5-15)17(20)19-9-6-13(7-10-19)16-8-11-23-12-16/h2-5,8,11-13H,6-7,9-10H2,1H3
InChIKeySHLOJWZAIHJUFJ-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.55
Rot. Bonds3

About methyl 4-(4-thiophen-3-ylpiperidine-1-carbonyl)benzoate

methyl 4-(4-thiophen-3-ylpiperidine-1-carbonyl)benzoate (PubChem CID 71786977) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is methyl 4-(4-thiophen-3-ylpiperidine-1-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-thiophen-3-ylpiperidine-1-carbonyl)benzoate
PubChem CID71786977
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Namemethyl 4-(4-thiophen-3-ylpiperidine-1-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(c3ccsc3)CC2)cc1
InChIInChI=1S/C18H19NO3S/c1-22-18(21)15-4-2-14(3-5-15)17(20)19-9-6-13(7-10-19)16-8-11-23-12-16/h2-5,8,11-13H,6-7,9-10H2,1H3
InChIKeySHLOJWZAIHJUFJ-UHFFFAOYSA-N
XLogP3.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(4-thiophen-3-ylpiperidine-1-carbonyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-thiophen-3-ylpiperidine-1-carbonyl)benzoate?
The IUPAC name of methyl 4-(4-thiophen-3-ylpiperidine-1-carbonyl)benzoate (CID 71786977) is methyl 4-(4-thiophen-3-ylpiperidine-1-carbonyl)benzoate.
What is the SMILES notation for methyl 4-(4-thiophen-3-ylpiperidine-1-carbonyl)benzoate?
The canonical SMILES for methyl 4-(4-thiophen-3-ylpiperidine-1-carbonyl)benzoate is COC(=O)c1ccc(C(=O)N2CCC(c3ccsc3)CC2)cc1.
What is the InChIKey of methyl 4-(4-thiophen-3-ylpiperidine-1-carbonyl)benzoate?
The InChIKey is SHLOJWZAIHJUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-22-18(21)15-4-2-14(3-5-15)17(20)19-9-6-13(7-10-19)16-8-11-23-12-16/h2-5,8,11-13H,6-7,9-10H2,1H3.
What are the key properties of methyl 4-(4-thiophen-3-ylpiperidine-1-carbonyl)benzoate?
methyl 4-(4-thiophen-3-ylpiperidine-1-carbonyl)benzoate has a molecular weight of 329.42 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-thiophen-3-ylpiperidine-1-carbonyl)benzoate is sourced from PubChem (CID 71786977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).