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

C12H15N3O2S — CID 71798018

IUPAC5-oxo-N-(pyridin-2-ylmethyl)-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSCC(C(=O)NCc2ccccn2)N1
InChIInChI=1S/C12H15N3O2S/c16-11-4-6-18-8-10(15-11)12(17)14-7-9-3-1-2-5-13-9/h1-3,5,10H,4,6-8H2,(H,14,17)(H,15,16)
InChIKeyQJDLUAUMUHZABI-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.32
Rot. Bonds3

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

5-oxo-N-(pyridin-2-ylmethyl)-1,4-thiazepane-3-carboxamide (PubChem CID 71798018) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 5-oxo-N-(pyridin-2-ylmethyl)-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name5-oxo-N-(pyridin-2-ylmethyl)-1,4-thiazepane-3-carboxamide
PubChem CID71798018
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name5-oxo-N-(pyridin-2-ylmethyl)-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSCC(C(=O)NCc2ccccn2)N1
InChIInChI=1S/C12H15N3O2S/c16-11-4-6-18-8-10(15-11)12(17)14-7-9-3-1-2-5-13-9/h1-3,5,10H,4,6-8H2,(H,14,17)(H,15,16)
InChIKeyQJDLUAUMUHZABI-UHFFFAOYSA-N
XLogP0.32
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-oxo-N-(pyridin-2-ylmethyl)morpholine-3-carboxamide
CID 110696717
N-(pyridin-2-ylmethyl)azocane-2-carboxamide
CID 114240037
(3R)-N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide
CID 100816417
4-hydroxy-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 43120836
N-(pyridin-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 56832240
1-methyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 110687259
4-N-cyclopropyl-1-N-(pyridin-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109144683
cis-(1R,2S)-2-(pyridin-2-ylmethylcarbamoyl)cyclohexane-1-carboxylate
CID 6949299
(2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40635560
pyridin-2-ylmethylcarbamothioic S-acid
CID 22756402
(1S)-N-(pyridin-2-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 35511492
N-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 110695445

Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-(pyridin-2-ylmethyl)-1,4-thiazepane-3-carboxamide?
The IUPAC name of 5-oxo-N-(pyridin-2-ylmethyl)-1,4-thiazepane-3-carboxamide (CID 71798018) is 5-oxo-N-(pyridin-2-ylmethyl)-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for 5-oxo-N-(pyridin-2-ylmethyl)-1,4-thiazepane-3-carboxamide?
The canonical SMILES for 5-oxo-N-(pyridin-2-ylmethyl)-1,4-thiazepane-3-carboxamide is O=C1CCSCC(C(=O)NCc2ccccn2)N1.
What is the InChIKey of 5-oxo-N-(pyridin-2-ylmethyl)-1,4-thiazepane-3-carboxamide?
The InChIKey is QJDLUAUMUHZABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c16-11-4-6-18-8-10(15-11)12(17)14-7-9-3-1-2-5-13-9/h1-3,5,10H,4,6-8H2,(H,14,17)(H,15,16).
What are the key properties of 5-oxo-N-(pyridin-2-ylmethyl)-1,4-thiazepane-3-carboxamide?
5-oxo-N-(pyridin-2-ylmethyl)-1,4-thiazepane-3-carboxamide has a molecular weight of 265.34 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-(pyridin-2-ylmethyl)-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 71798018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).