N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboxamide

C15H23N5O3S — CID 108989785

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESCCN(C(=O)N1CCN(c2ncccn2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H23N5O3S/c1-2-20(13-4-11-24(22,23)12-13)15(21)19-9-7-18(8-10-19)14-16-5-3-6-17-14/h3,5-6,13H,2,4,7-12H2,1H3
InChIKeyVGOJGBICNGEISP-UHFFFAOYSA-N
MW353.45 g/mol
LogP0.23
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboxamide (PubChem CID 108989785) has the molecular formula C15H23N5O3S and a molecular weight of 353.45 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
PubChem CID108989785
Molecular FormulaC15H23N5O3S
Molecular Weight353.45 g/mol
Exact Mass353.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESCCN(C(=O)N1CCN(c2ncccn2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H23N5O3S/c1-2-20(13-4-11-24(22,23)12-13)15(21)19-9-7-18(8-10-19)14-16-5-3-6-17-14/h3,5-6,13H,2,4,7-12H2,1H3
InChIKeyVGOJGBICNGEISP-UHFFFAOYSA-N
XLogP0.23
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide
CID 108989780
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
CID 108989782
ethyl 4-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112897565
N-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-2-pyrimidin-2-ylsulfanylacetamide
CID 9291786
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-pyridin-2-ylpropanamide
CID 110389197
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112896174
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 25393057
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 78973243
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperidin-1-yl)pyridine-2-carboxamide
CID 109205296
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046113
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide
CID 108526939
[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 51662637

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboxamide (CID 108989785) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboxamide is CCN(C(=O)N1CCN(c2ncccn2)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The InChIKey is VGOJGBICNGEISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3S/c1-2-20(13-4-11-24(22,23)12-13)15(21)19-9-7-18(8-10-19)14-16-5-3-6-17-14/h3,5-6,13H,2,4,7-12H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboxamide has a molecular weight of 353.45 g/mol, XLogP of 0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 108989785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).