3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione

C14H22N2O4S — CID 64957132

IUPAC3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione
SMILESO=C1CN(C2CCS(=O)(=O)C2)C(=O)C(C2CCCCC2)N1
InChIInChI=1S/C14H22N2O4S/c17-12-8-16(11-6-7-21(19,20)9-11)14(18)13(15-12)10-4-2-1-3-5-10/h10-11,13H,1-9H2,(H,15,17)
InChIKeyCKAABUGYVZJMBT-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.08
Rot. Bonds2

About 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione

3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione (PubChem CID 64957132) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione
PubChem CID64957132
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione
SMILESO=C1CN(C2CCS(=O)(=O)C2)C(=O)C(C2CCCCC2)N1
InChIInChI=1S/C14H22N2O4S/c17-12-8-16(11-6-7-21(19,20)9-11)14(18)13(15-12)10-4-2-1-3-5-10/h10-11,13H,1-9H2,(H,15,17)
InChIKeyCKAABUGYVZJMBT-UHFFFAOYSA-N
XLogP0.08
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione
CID 64971573
1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione
CID 64971666
3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione
CID 64957144
(3R)-1-cyclopropyl-3-(oxan-4-yl)piperazine-2,5-dione
CID 129499384
1-(1,1-dioxothian-3-yl)piperazine-2,5-dione
CID 64956222
9-(1,1-dioxothiolan-3-yl)-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64957014
1-cyclooctyl-3-cyclopropyl-1,4-diazepane-2,5-dione
CID 64956962
1-(1,1-dioxothian-4-yl)-3-ethylpiperazine-2,5-dione
CID 64960870
3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-6-methylpiperazine-2,5-dione
CID 64957082
1-(1,1-dioxothiolan-3-yl)-3-ethyl-3-methylpiperazine-2,5-dione
CID 64957155
1-cycloheptyl-3-ethylpiperazine-2,5-dione
CID 64960288
1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione
CID 79517072

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione?
The IUPAC name of 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione (CID 64957132) is 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione.
What is the SMILES notation for 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione?
The canonical SMILES for 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione is O=C1CN(C2CCS(=O)(=O)C2)C(=O)C(C2CCCCC2)N1.
What is the InChIKey of 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione?
The InChIKey is CKAABUGYVZJMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c17-12-8-16(11-6-7-21(19,20)9-11)14(18)13(15-12)10-4-2-1-3-5-10/h10-11,13H,1-9H2,(H,15,17).
What are the key properties of 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione?
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione has a molecular weight of 314.41 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 64957132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).