(6R)-6-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-1,4-thiazepane-4-carboxamide

C14H18F3N3O2S — CID 124623963

IUPAC(6R)-6-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CSCCN(C(=O)Nc2cccn(CC(F)(F)F)c2=O)C1
InChIInChI=1S/C14H18F3N3O2S/c1-10-7-19(5-6-23-8-10)13(22)18-11-3-2-4-20(12(11)21)9-14(15,16)17/h2-4,10H,5-9H2,1H3,(H,18,22)/t10-/m1/s1
InChIKeyOXULISORHOZQKS-SNVBAGLBSA-N
MW349.38 g/mol
LogP2.63
Rot. Bonds2

About (6R)-6-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-1,4-thiazepane-4-carboxamide

(6R)-6-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-1,4-thiazepane-4-carboxamide (PubChem CID 124623963) has the molecular formula C14H18F3N3O2S and a molecular weight of 349.38 g/mol. Its IUPAC name is (6R)-6-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(6R)-6-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-1,4-thiazepane-4-carboxamide
PubChem CID124623963
Molecular FormulaC14H18F3N3O2S
Molecular Weight349.38 g/mol
Exact Mass349.11
IUPAC Name(6R)-6-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CSCCN(C(=O)Nc2cccn(CC(F)(F)F)c2=O)C1
InChIInChI=1S/C14H18F3N3O2S/c1-10-7-19(5-6-23-8-10)13(22)18-11-3-2-4-20(12(11)21)9-14(15,16)17/h2-4,10H,5-9H2,1H3,(H,18,22)/t10-/m1/s1
InChIKeyOXULISORHOZQKS-SNVBAGLBSA-N
XLogP2.63
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of (6R)-6-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-1,4-thiazepane-4-carboxamide (CID 124623963) is (6R)-6-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (6R)-6-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (6R)-6-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-1,4-thiazepane-4-carboxamide is C[C@H]1CSCCN(C(=O)Nc2cccn(CC(F)(F)F)c2=O)C1.
What is the InChIKey of (6R)-6-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is OXULISORHOZQKS-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18F3N3O2S/c1-10-7-19(5-6-23-8-10)13(22)18-11-3-2-4-20(12(11)21)9-14(15,16)17/h2-4,10H,5-9H2,1H3,(H,18,22)/t10-/m1/s1.
What are the key properties of (6R)-6-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-1,4-thiazepane-4-carboxamide?
(6R)-6-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 349.38 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 124623963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).