ethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate

C18H25N3O5S — CID 113109673

IUPACethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H25N3O5S/c1-2-26-17(22)15-5-3-4-6-16(15)19-18(23)21-10-8-20(9-11-21)14-7-12-27(24,25)13-14/h3-6,14H,2,7-13H2,1H3,(H,19,23)
InChIKeyLDJBXBBWFBDYGJ-UHFFFAOYSA-N
MW395.48 g/mol
LogP1.20
Rot. Bonds4

About ethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate

ethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 113109673) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate
PubChem CID113109673
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Nameethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H25N3O5S/c1-2-26-17(22)15-5-3-4-6-16(15)19-18(23)21-10-8-20(9-11-21)14-7-12-27(24,25)13-14/h3-6,14H,2,7-13H2,1H3,(H,19,23)
InChIKeyLDJBXBBWFBDYGJ-UHFFFAOYSA-N
XLogP1.20
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104471
4-(1,1-dioxothiolan-3-yl)-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 24616441
ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate
CID 113110699
ethyl 2-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino]benzoate
CID 50952968
4-(1,1-dioxothiolan-3-yl)-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
CID 113109677
ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111099
N-benzyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 24664554
ethyl 2-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008681
N-(2,6-difluorophenyl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109678
ethyl 3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56573441
(2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 71944338
N-(4-acetylphenyl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109653

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate (CID 113109673) is ethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of ethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is LDJBXBBWFBDYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-2-26-17(22)15-5-3-4-6-16(15)19-18(23)21-10-8-20(9-11-21)14-7-12-27(24,25)13-14/h3-6,14H,2,7-13H2,1H3,(H,19,23).
What are the key properties of ethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate?
ethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 395.48 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 113109673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).