1,1-dioxo-N-[6-(trifluoromethyl)piperidin-3-yl]thiane-2-carboxamide

C12H19F3N2O3S — CID 104518305

IUPAC1,1-dioxo-N-[6-(trifluoromethyl)piperidin-3-yl]thiane-2-carboxamide
SMILESO=C(NC1CCC(C(F)(F)F)NC1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H19F3N2O3S/c13-12(14,15)10-5-4-8(7-16-10)17-11(18)9-3-1-2-6-21(9,19)20/h8-10,16H,1-7H2,(H,17,18)
InChIKeyOMXFIPNMJZCFPC-UHFFFAOYSA-N
MW328.36 g/mol
LogP0.75
Rot. Bonds2

About 1,1-dioxo-N-[6-(trifluoromethyl)piperidin-3-yl]thiane-2-carboxamide

1,1-dioxo-N-[6-(trifluoromethyl)piperidin-3-yl]thiane-2-carboxamide (PubChem CID 104518305) has the molecular formula C12H19F3N2O3S and a molecular weight of 328.36 g/mol. Its IUPAC name is 1,1-dioxo-N-[6-(trifluoromethyl)piperidin-3-yl]thiane-2-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[6-(trifluoromethyl)piperidin-3-yl]thiane-2-carboxamide
PubChem CID104518305
Molecular FormulaC12H19F3N2O3S
Molecular Weight328.36 g/mol
Exact Mass328.11
IUPAC Name1,1-dioxo-N-[6-(trifluoromethyl)piperidin-3-yl]thiane-2-carboxamide
SMILESO=C(NC1CCC(C(F)(F)F)NC1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H19F3N2O3S/c13-12(14,15)10-5-4-8(7-16-10)17-11(18)9-3-1-2-6-21(9,19)20/h8-10,16H,1-7H2,(H,17,18)
InChIKeyOMXFIPNMJZCFPC-UHFFFAOYSA-N
XLogP0.75
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[6-(trifluoromethyl)piperidin-3-yl]thiane-2-carboxamide?
The IUPAC name of 1,1-dioxo-N-[6-(trifluoromethyl)piperidin-3-yl]thiane-2-carboxamide (CID 104518305) is 1,1-dioxo-N-[6-(trifluoromethyl)piperidin-3-yl]thiane-2-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[6-(trifluoromethyl)piperidin-3-yl]thiane-2-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[6-(trifluoromethyl)piperidin-3-yl]thiane-2-carboxamide is O=C(NC1CCC(C(F)(F)F)NC1)C1CCCCS1(=O)=O.
What is the InChIKey of 1,1-dioxo-N-[6-(trifluoromethyl)piperidin-3-yl]thiane-2-carboxamide?
The InChIKey is OMXFIPNMJZCFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3S/c13-12(14,15)10-5-4-8(7-16-10)17-11(18)9-3-1-2-6-21(9,19)20/h8-10,16H,1-7H2,(H,17,18).
What are the key properties of 1,1-dioxo-N-[6-(trifluoromethyl)piperidin-3-yl]thiane-2-carboxamide?
1,1-dioxo-N-[6-(trifluoromethyl)piperidin-3-yl]thiane-2-carboxamide has a molecular weight of 328.36 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[6-(trifluoromethyl)piperidin-3-yl]thiane-2-carboxamide is sourced from PubChem (CID 104518305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).