ethyl 4-[4-(2-phenylsulfanylethoxy)benzoyl]piperazine-1-carboxylate

C22H26N2O4S — CID 38002375

IUPACethyl 4-[4-(2-phenylsulfanylethoxy)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(OCCSc3ccccc3)cc2)CC1
InChIInChI=1S/C22H26N2O4S/c1-2-27-22(26)24-14-12-23(13-15-24)21(25)18-8-10-19(11-9-18)28-16-17-29-20-6-4-3-5-7-20/h3-11H,2,12-17H2,1H3
InChIKeyFVOXOZUXUPZKOA-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.77
Rot. Bonds7

About ethyl 4-[4-(2-phenylsulfanylethoxy)benzoyl]piperazine-1-carboxylate

ethyl 4-[4-(2-phenylsulfanylethoxy)benzoyl]piperazine-1-carboxylate (PubChem CID 38002375) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is ethyl 4-[4-(2-phenylsulfanylethoxy)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-phenylsulfanylethoxy)benzoyl]piperazine-1-carboxylate
PubChem CID38002375
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Nameethyl 4-[4-(2-phenylsulfanylethoxy)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(OCCSc3ccccc3)cc2)CC1
InChIInChI=1S/C22H26N2O4S/c1-2-27-22(26)24-14-12-23(13-15-24)21(25)18-8-10-19(11-9-18)28-16-17-29-20-6-4-3-5-7-20/h3-11H,2,12-17H2,1H3
InChIKeyFVOXOZUXUPZKOA-UHFFFAOYSA-N
XLogP3.77
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 53283915
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone
CID 28633427
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 4-[4-(phenoxymethyl)benzoyl]piperazine-1-carboxylate
CID 6457055
ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808983
ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate
CID 78791438
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate
CID 108567593
ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533307
N,N-diethyl-4-(2-phenylsulfanylethoxy)benzamide
CID 92686107
ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate
CID 8544935

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-phenylsulfanylethoxy)benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2-phenylsulfanylethoxy)benzoyl]piperazine-1-carboxylate (CID 38002375) is ethyl 4-[4-(2-phenylsulfanylethoxy)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-phenylsulfanylethoxy)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-phenylsulfanylethoxy)benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(OCCSc3ccccc3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(2-phenylsulfanylethoxy)benzoyl]piperazine-1-carboxylate?
The InChIKey is FVOXOZUXUPZKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-2-27-22(26)24-14-12-23(13-15-24)21(25)18-8-10-19(11-9-18)28-16-17-29-20-6-4-3-5-7-20/h3-11H,2,12-17H2,1H3.
What are the key properties of ethyl 4-[4-(2-phenylsulfanylethoxy)benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-(2-phenylsulfanylethoxy)benzoyl]piperazine-1-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-phenylsulfanylethoxy)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 38002375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).