ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate

C15H20N2O3S — CID 78791438

IUPACethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(SC)cc2)CC1
InChIInChI=1S/C15H20N2O3S/c1-3-20-15(19)17-10-8-16(9-11-17)14(18)12-4-6-13(21-2)7-5-12/h4-7H,3,8-11H2,1-2H3
InChIKeyIESJMATVCKWMDA-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.32
Rot. Bonds3

About ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate

ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate (PubChem CID 78791438) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate
PubChem CID78791438
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Nameethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(SC)cc2)CC1
InChIInChI=1S/C15H20N2O3S/c1-3-20-15(19)17-10-8-16(9-11-17)14(18)12-4-6-13(21-2)7-5-12/h4-7H,3,8-11H2,1-2H3
InChIKeyIESJMATVCKWMDA-UHFFFAOYSA-N
XLogP2.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
ethyl 4-[4-(dimethylamino)benzoyl]piperazine-1-carboxylate
CID 35508651
[4-(4-chlorobenzoyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 110802860
2-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]acetamide
CID 78833524
ethyl 4-[4-(methoxymethyl)benzoyl]piperazine-1-carboxylate
CID 9173331
ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110798584
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 43415619
ethyl 4-[4-(dimethylsulfamoyl)benzoyl]piperazine-1-carboxylate
CID 3308115
methyl 4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801344
ethyl 4-[4-(2-phenylsulfanylethoxy)benzoyl]piperazine-1-carboxylate
CID 38002375

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate (CID 78791438) is ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(SC)cc2)CC1.
What is the InChIKey of ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate?
The InChIKey is IESJMATVCKWMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-3-20-15(19)17-10-8-16(9-11-17)14(18)12-4-6-13(21-2)7-5-12/h4-7H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate?
ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 78791438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).