(4-ethylsulfanylphenyl) 1-(4-methoxybenzoyl)piperidine-4-carboxylate

C22H25NO4S — CID 58649393

IUPAC(4-ethylsulfanylphenyl) 1-(4-methoxybenzoyl)piperidine-4-carboxylate
SMILESCCSc1ccc(OC(=O)C2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C22H25NO4S/c1-3-28-20-10-8-19(9-11-20)27-22(25)17-12-14-23(15-13-17)21(24)16-4-6-18(26-2)7-5-16/h4-11,17H,3,12-15H2,1-2H3
InChIKeyOLUUFBZPDHCLMG-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.26
Rot. Bonds6

About (4-ethylsulfanylphenyl) 1-(4-methoxybenzoyl)piperidine-4-carboxylate

(4-ethylsulfanylphenyl) 1-(4-methoxybenzoyl)piperidine-4-carboxylate (PubChem CID 58649393) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is (4-ethylsulfanylphenyl) 1-(4-methoxybenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-ethylsulfanylphenyl) 1-(4-methoxybenzoyl)piperidine-4-carboxylate
PubChem CID58649393
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name(4-ethylsulfanylphenyl) 1-(4-methoxybenzoyl)piperidine-4-carboxylate
SMILESCCSc1ccc(OC(=O)C2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C22H25NO4S/c1-3-28-20-10-8-19(9-11-20)27-22(25)17-12-14-23(15-13-17)21(24)16-4-6-18(26-2)7-5-16/h4-11,17H,3,12-15H2,1-2H3
InChIKeyOLUUFBZPDHCLMG-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylsulfanylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 58649395
(4-propan-2-ylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 18228909
methyl 1-(4-ethoxycarbonyloxybenzoyl)piperidine-4-carboxylate
CID 108754961
(4-propoxyphenyl) 1-(4-bromobenzoyl)piperidine-4-carboxylate
CID 33176953
1-(4-methoxybenzoyl)-N,N-dipropylpiperidine-4-carboxamide
CID 113005887
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 16550879
naphthalen-2-yl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 43000155
ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 3470686
3-(4-methoxyphenyl)sulfanyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 46533396
[4-(4-methoxyphenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396821
[1-[4-(aminomethyl)benzoyl]piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 119276704

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfanylphenyl) 1-(4-methoxybenzoyl)piperidine-4-carboxylate?
The IUPAC name of (4-ethylsulfanylphenyl) 1-(4-methoxybenzoyl)piperidine-4-carboxylate (CID 58649393) is (4-ethylsulfanylphenyl) 1-(4-methoxybenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for (4-ethylsulfanylphenyl) 1-(4-methoxybenzoyl)piperidine-4-carboxylate?
The canonical SMILES for (4-ethylsulfanylphenyl) 1-(4-methoxybenzoyl)piperidine-4-carboxylate is CCSc1ccc(OC(=O)C2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of (4-ethylsulfanylphenyl) 1-(4-methoxybenzoyl)piperidine-4-carboxylate?
The InChIKey is OLUUFBZPDHCLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-3-28-20-10-8-19(9-11-20)27-22(25)17-12-14-23(15-13-17)21(24)16-4-6-18(26-2)7-5-16/h4-11,17H,3,12-15H2,1-2H3.
What are the key properties of (4-ethylsulfanylphenyl) 1-(4-methoxybenzoyl)piperidine-4-carboxylate?
(4-ethylsulfanylphenyl) 1-(4-methoxybenzoyl)piperidine-4-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfanylphenyl) 1-(4-methoxybenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 58649393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).