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

C11H17F3N2OS — CID 115101510

IUPAC1-(thian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C2CCSCC2)C(C(F)(F)F)CN1
InChIInChI=1S/C11H17F3N2OS/c12-11(13,14)9-7-15-10(17)1-4-16(9)8-2-5-18-6-3-8/h8-9H,1-7H2,(H,15,17)
InChIKeyHFNYGZXHZLYPPG-UHFFFAOYSA-N
MW282.33 g/mol
LogP1.63
Rot. Bonds1

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

1-(thian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one (PubChem CID 115101510) has the molecular formula C11H17F3N2OS and a molecular weight of 282.33 g/mol. Its IUPAC name is 1-(thian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(thian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
PubChem CID115101510
Molecular FormulaC11H17F3N2OS
Molecular Weight282.33 g/mol
Exact Mass282.10
IUPAC Name1-(thian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C2CCSCC2)C(C(F)(F)F)CN1
InChIInChI=1S/C11H17F3N2OS/c12-11(13,14)9-7-15-10(17)1-4-16(9)8-2-5-18-6-3-8/h8-9H,1-7H2,(H,15,17)
InChIKeyHFNYGZXHZLYPPG-UHFFFAOYSA-N
XLogP1.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101509
1-cyclopentyl-2-(trifluoromethyl)piperazine
CID 115101350
(5R)-5-[(3S)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-2-one
CID 129349155
1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)piperazine
CID 115101253
5-(trifluoromethyl)piperazin-2-one;hydrochloride
CID 146082989
4-(2-hydroxyethyl)-5-(trifluoromethyl)piperazin-2-one
CID 115101362
4-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)piperazin-2-one
CID 115101418
3-methyl-1-(thian-4-yl)piperazin-2-one
CID 115101891
3-(2-methylpropyl)-1-(thiolan-3-yl)-1,4-diazepane-2,5-dione
CID 103065096
5-(trifluoromethyl)azepan-2-one
CID 12579051
(4S)-4-(trifluoromethyl)imidazolidin-2-one
CID 91927657
(5S)-5-aminopiperidin-2-one;hydrochloride
CID 42614518

Frequently Asked Questions

What is the IUPAC name of 1-(thian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(thian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one (CID 115101510) is 1-(thian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(thian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(thian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one is O=C1CCN(C2CCSCC2)C(C(F)(F)F)CN1.
What is the InChIKey of 1-(thian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The InChIKey is HFNYGZXHZLYPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2OS/c12-11(13,14)9-7-15-10(17)1-4-16(9)8-2-5-18-6-3-8/h8-9H,1-7H2,(H,15,17).
What are the key properties of 1-(thian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
1-(thian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one has a molecular weight of 282.33 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 115101510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).