3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-6-methylpiperazine-2,5-dione

C12H18N2O4S — CID 64957082

IUPAC3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-6-methylpiperazine-2,5-dione
SMILESCC1C(=O)NC(C2CC2)C(=O)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O4S/c1-7-11(15)13-10(8-2-3-8)12(16)14(7)9-4-5-19(17,18)6-9/h7-10H,2-6H2,1H3,(H,13,15)
InChIKeyNMCGKVFWHDEHKD-UHFFFAOYSA-N
MW286.35 g/mol
LogP-0.70
Rot. Bonds2

About 3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-6-methylpiperazine-2,5-dione

3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-6-methylpiperazine-2,5-dione (PubChem CID 64957082) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-6-methylpiperazine-2,5-dione
PubChem CID64957082
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-6-methylpiperazine-2,5-dione
SMILESCC1C(=O)NC(C2CC2)C(=O)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O4S/c1-7-11(15)13-10(8-2-3-8)12(16)14(7)9-4-5-19(17,18)6-9/h7-10H,2-6H2,1H3,(H,13,15)
InChIKeyNMCGKVFWHDEHKD-UHFFFAOYSA-N
XLogP-0.70
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-1-(3,4-dimethylcyclohexyl)-6-methylpiperazine-2,5-dione
CID 64973689
3-cyclopropyl-1-(1-ethylpiperidin-3-yl)-6-methylpiperazine-2,5-dione
CID 64965009
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione
CID 64957132
3-cyclopropyl-1-ethyl-6-methylpiperazine-2,5-dione
CID 64885417
3-cyclopropyl-6-methyl-1-propan-2-ylpiperazine-2,5-dione
CID 64885420
3-(1,1-dioxothian-3-yl)-2-methyl-5-phenylimidazolidin-4-one
CID 83263319
5-benzyl-3-(1,1-dioxothiolan-3-yl)-2-methylimidazolidin-4-one
CID 83238383
1-cycloheptyl-3,6-dicyclopropylpiperazine-2,5-dione
CID 82925459
3-cyclopropyl-1-(2-fluorophenyl)-6-methylpiperazine-2,5-dione
CID 64957931
3-(1,1-dioxothian-3-yl)-2-propan-2-ylimidazolidin-4-one
CID 83257943
1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one
CID 115101910
1-cycloheptyl-3-cyclopropyl-6-ethylpiperazine-2,5-dione
CID 64959657

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-6-methylpiperazine-2,5-dione?
The IUPAC name of 3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-6-methylpiperazine-2,5-dione (CID 64957082) is 3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-6-methylpiperazine-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-6-methylpiperazine-2,5-dione?
The canonical SMILES for 3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-6-methylpiperazine-2,5-dione is CC1C(=O)NC(C2CC2)C(=O)N1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-6-methylpiperazine-2,5-dione?
The InChIKey is NMCGKVFWHDEHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-7-11(15)13-10(8-2-3-8)12(16)14(7)9-4-5-19(17,18)6-9/h7-10H,2-6H2,1H3,(H,13,15).
What are the key properties of 3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-6-methylpiperazine-2,5-dione?
3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-6-methylpiperazine-2,5-dione has a molecular weight of 286.35 g/mol, XLogP of -0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 64957082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).