methyl 2-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidine-1-carbonyl]benzoate

C22H25NO4S — CID 71800943

IUPACmethyl 2-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CCC(CSc2ccc(OC)cc2)CC1
InChIInChI=1S/C22H25NO4S/c1-26-17-7-9-18(10-8-17)28-15-16-11-13-23(14-12-16)21(24)19-5-3-4-6-20(19)22(25)27-2/h3-10,16H,11-15H2,1-2H3
InChIKeySPOFVINIPLPTFK-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.13
Rot. Bonds6

About methyl 2-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidine-1-carbonyl]benzoate

methyl 2-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidine-1-carbonyl]benzoate (PubChem CID 71800943) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is methyl 2-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidine-1-carbonyl]benzoate
PubChem CID71800943
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Namemethyl 2-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CCC(CSc2ccc(OC)cc2)CC1
InChIInChI=1S/C22H25NO4S/c1-26-17-7-9-18(10-8-17)28-15-16-11-13-23(14-12-16)21(24)19-5-3-4-6-20(19)22(25)27-2/h3-10,16H,11-15H2,1-2H3
InChIKeySPOFVINIPLPTFK-UHFFFAOYSA-N
XLogP4.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidine-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 2-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 2-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidine-1-carbonyl]benzoate (CID 71800943) is methyl 2-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 2-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 2-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidine-1-carbonyl]benzoate is COC(=O)c1ccccc1C(=O)N1CCC(CSc2ccc(OC)cc2)CC1.
What is the InChIKey of methyl 2-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidine-1-carbonyl]benzoate?
The InChIKey is SPOFVINIPLPTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-26-17-7-9-18(10-8-17)28-15-16-11-13-23(14-12-16)21(24)19-5-3-4-6-20(19)22(25)27-2/h3-10,16H,11-15H2,1-2H3.
What are the key properties of methyl 2-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidine-1-carbonyl]benzoate?
methyl 2-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidine-1-carbonyl]benzoate has a molecular weight of 399.51 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 71800943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).