5-oxo-N-(2,2,2-trifluoroethyl)-1,4-thiazepane-3-carboxamide

C8H11F3N2O2S — CID 71798103

IUPAC5-oxo-N-(2,2,2-trifluoroethyl)-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSCC(C(=O)NCC(F)(F)F)N1
InChIInChI=1S/C8H11F3N2O2S/c9-8(10,11)4-12-7(15)5-3-16-2-1-6(14)13-5/h5H,1-4H2,(H,12,15)(H,13,14)
InChIKeyYRQSCQQBQUCORN-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.29
Rot. Bonds2

About 5-oxo-N-(2,2,2-trifluoroethyl)-1,4-thiazepane-3-carboxamide

5-oxo-N-(2,2,2-trifluoroethyl)-1,4-thiazepane-3-carboxamide (PubChem CID 71798103) has the molecular formula C8H11F3N2O2S and a molecular weight of 256.25 g/mol. Its IUPAC name is 5-oxo-N-(2,2,2-trifluoroethyl)-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name5-oxo-N-(2,2,2-trifluoroethyl)-1,4-thiazepane-3-carboxamide
PubChem CID71798103
Molecular FormulaC8H11F3N2O2S
Molecular Weight256.25 g/mol
Exact Mass256.05
IUPAC Name5-oxo-N-(2,2,2-trifluoroethyl)-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSCC(C(=O)NCC(F)(F)F)N1
InChIInChI=1S/C8H11F3N2O2S/c9-8(10,11)4-12-7(15)5-3-16-2-1-6(14)13-5/h5H,1-4H2,(H,12,15)(H,13,14)
InChIKeyYRQSCQQBQUCORN-UHFFFAOYSA-N
XLogP0.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-(2,2,2-trifluoroethyl)-1,4-thiazepane-3-carboxamide?
The IUPAC name of 5-oxo-N-(2,2,2-trifluoroethyl)-1,4-thiazepane-3-carboxamide (CID 71798103) is 5-oxo-N-(2,2,2-trifluoroethyl)-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for 5-oxo-N-(2,2,2-trifluoroethyl)-1,4-thiazepane-3-carboxamide?
The canonical SMILES for 5-oxo-N-(2,2,2-trifluoroethyl)-1,4-thiazepane-3-carboxamide is O=C1CCSCC(C(=O)NCC(F)(F)F)N1.
What is the InChIKey of 5-oxo-N-(2,2,2-trifluoroethyl)-1,4-thiazepane-3-carboxamide?
The InChIKey is YRQSCQQBQUCORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O2S/c9-8(10,11)4-12-7(15)5-3-16-2-1-6(14)13-5/h5H,1-4H2,(H,12,15)(H,13,14).
What are the key properties of 5-oxo-N-(2,2,2-trifluoroethyl)-1,4-thiazepane-3-carboxamide?
5-oxo-N-(2,2,2-trifluoroethyl)-1,4-thiazepane-3-carboxamide has a molecular weight of 256.25 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-(2,2,2-trifluoroethyl)-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 71798103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).