methyl 4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-4-oxobutanoate

C17H22N2O4S — CID 110801344

IUPACmethyl 4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(C(=O)c2ccc(SC)cc2)CC1
InChIInChI=1S/C17H22N2O4S/c1-23-16(21)8-7-15(20)18-9-11-19(12-10-18)17(22)13-3-5-14(24-2)6-4-13/h3-6H,7-12H2,1-2H3
InChIKeyGZRBNVPLLJWHKC-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.65
Rot. Bonds5

About methyl 4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-4-oxobutanoate

methyl 4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 110801344) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-4-oxobutanoate
PubChem CID110801344
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Namemethyl 4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(C(=O)c2ccc(SC)cc2)CC1
InChIInChI=1S/C17H22N2O4S/c1-23-16(21)8-7-15(20)18-9-11-19(12-10-18)17(22)13-3-5-14(24-2)6-4-13/h3-6H,7-12H2,1-2H3
InChIKeyGZRBNVPLLJWHKC-UHFFFAOYSA-N
XLogP1.65
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797625
methyl 4-oxo-4-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]butanoate
CID 110801290
methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801297
1-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110802741
ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate
CID 78791438
[4-(4-chlorobenzoyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 110802860
methyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate
CID 110817877
2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858899
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 43415619
methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817851
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 108533747
methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801295

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-4-oxobutanoate (CID 110801344) is methyl 4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCN(C(=O)c2ccc(SC)cc2)CC1.
What is the InChIKey of methyl 4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-4-oxobutanoate?
The InChIKey is GZRBNVPLLJWHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-23-16(21)8-7-15(20)18-9-11-19(12-10-18)17(22)13-3-5-14(24-2)6-4-13/h3-6H,7-12H2,1-2H3.
What are the key properties of methyl 4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-4-oxobutanoate?
methyl 4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 350.44 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 110801344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).