ethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate

C18H25N3O5S — CID 7685998

IUPACethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(N3CCCCS3(=O)=O)c2)CC1
InChIInChI=1S/C18H25N3O5S/c1-2-26-18(23)20-11-9-19(10-12-20)17(22)15-6-5-7-16(14-15)21-8-3-4-13-27(21,24)25/h5-7,14H,2-4,8-13H2,1H3
InChIKeyDUAAUHAXTAQGBU-UHFFFAOYSA-N
MW395.48 g/mol
LogP1.53
Rot. Bonds3

About ethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate

ethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate (PubChem CID 7685998) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate
PubChem CID7685998
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Nameethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(N3CCCCS3(=O)=O)c2)CC1
InChIInChI=1S/C18H25N3O5S/c1-2-26-18(23)20-11-9-19(10-12-20)17(22)15-6-5-7-16(14-15)21-8-3-4-13-27(21,24)25/h5-7,14H,2-4,8-13H2,1H3
InChIKeyDUAAUHAXTAQGBU-UHFFFAOYSA-N
XLogP1.53
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 7659007
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 7686080
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide
CID 34220448
1-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carboxamide
CID 7686132
[3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 7499097
[4-(1-aminoethyl)piperidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 119520117
(4-cyclopentylpiperazin-1-yl)-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 128926995
[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55587048
ethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate
CID 107877787
[2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46695746
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone
CID 92893031

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate (CID 7685998) is ethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cccc(N3CCCCS3(=O)=O)c2)CC1.
What is the InChIKey of ethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate?
The InChIKey is DUAAUHAXTAQGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-2-26-18(23)20-11-9-19(10-12-20)17(22)15-6-5-7-16(14-15)21-8-3-4-13-27(21,24)25/h5-7,14H,2-4,8-13H2,1H3.
What are the key properties of ethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate?
ethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 7685998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).