ethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate

C14H18N2O3S — CID 107877787

IUPACethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(S)c2)CC1
InChIInChI=1S/C14H18N2O3S/c1-2-19-14(18)16-8-6-15(7-9-16)13(17)11-4-3-5-12(20)10-11/h3-5,10,20H,2,6-9H2,1H3
InChIKeyFUQAOGVKBBZXAC-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.89
Rot. Bonds2

About ethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate

ethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate (PubChem CID 107877787) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is ethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate
PubChem CID107877787
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Nameethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(S)c2)CC1
InChIInChI=1S/C14H18N2O3S/c1-2-19-14(18)16-8-6-15(7-9-16)13(17)11-4-3-5-12(20)10-11/h3-5,10,20H,2,6-9H2,1H3
InChIKeyFUQAOGVKBBZXAC-UHFFFAOYSA-N
XLogP1.89
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
ethyl 4-[3-(phenylcarbamoyl)benzoyl]piperazine-1-carboxylate
CID 109055762
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
(4,4-dimethylpiperidin-1-yl)-(3-sulfanylphenyl)methanone
CID 107028906
ethyl 4-(9-oxofluorene-2-carbonyl)piperazine-1-carboxylate
CID 17446072
ethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate
CID 7685998
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate
CID 108567983
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
ethyl 4-(3-tert-butyl-4-hydroxybenzoyl)piperazine-1-carboxylate
CID 59382289
ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808962

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate (CID 107877787) is ethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cccc(S)c2)CC1.
What is the InChIKey of ethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate?
The InChIKey is FUQAOGVKBBZXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-2-19-14(18)16-8-6-15(7-9-16)13(17)11-4-3-5-12(20)10-11/h3-5,10,20H,2,6-9H2,1H3.
What are the key properties of ethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate?
ethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 107877787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).