1-(1,1-dioxothian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one

C11H17F3N2O3S — CID 115101509

IUPAC1-(1,1-dioxothian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C2CCS(=O)(=O)CC2)C(C(F)(F)F)CN1
InChIInChI=1S/C11H17F3N2O3S/c12-11(13,14)9-7-15-10(17)1-4-16(9)8-2-5-20(18,19)6-3-8/h8-9H,1-7H2,(H,15,17)
InChIKeyIPKMMNYODMKFRT-UHFFFAOYSA-N
MW314.33 g/mol
LogP0.32
Rot. Bonds1

About 1-(1,1-dioxothian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one

1-(1,1-dioxothian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one (PubChem CID 115101509) has the molecular formula C11H17F3N2O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
PubChem CID115101509
Molecular FormulaC11H17F3N2O3S
Molecular Weight314.33 g/mol
Exact Mass314.09
IUPAC Name1-(1,1-dioxothian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C2CCS(=O)(=O)CC2)C(C(F)(F)F)CN1
InChIInChI=1S/C11H17F3N2O3S/c12-11(13,14)9-7-15-10(17)1-4-16(9)8-2-5-20(18,19)6-3-8/h8-9H,1-7H2,(H,15,17)
InChIKeyIPKMMNYODMKFRT-UHFFFAOYSA-N
XLogP0.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(thian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101510
3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide
CID 115101656
1-(1,1-dioxothian-4-yl)-3-methyl-1,4-diazepane-2,5-dione
CID 64960953
1-cyclopentyl-2-(trifluoromethyl)piperazine
CID 115101350
5-[(1,1-dioxothian-4-yl)amino]piperidin-2-one
CID 63663485
5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-one
CID 78928154
1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)piperazine
CID 115101253
(5R)-5-[(3S)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-2-one
CID 129349155
4-(2-hydroxyethyl)-5-(trifluoromethyl)piperazin-2-one
CID 115101362
1-(1,1-dioxothian-4-yl)-3-ethylpiperazine-2,5-dione
CID 64960870
2-[2-(trifluoromethyl)piperazin-1-yl]thiane 1,1-dioxide
CID 115101285
1-cyclobutyl-2-(trifluoromethyl)pyrrolidine;methanol
CID 176717802

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(1,1-dioxothian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one (CID 115101509) is 1-(1,1-dioxothian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one is O=C1CCN(C2CCS(=O)(=O)CC2)C(C(F)(F)F)CN1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The InChIKey is IPKMMNYODMKFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3S/c12-11(13,14)9-7-15-10(17)1-4-16(9)8-2-5-20(18,19)6-3-8/h8-9H,1-7H2,(H,15,17).
What are the key properties of 1-(1,1-dioxothian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
1-(1,1-dioxothian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one has a molecular weight of 314.33 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 115101509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).