5-oxo-1,4-thiazepane-3-carboxamide

C6H10N2O2S — CID 19825776

IUPAC5-oxo-1,4-thiazepane-3-carboxamide
SMILESNC(=O)C1CSCCC(=O)N1
InChIInChI=1S/C6H10N2O2S/c7-6(10)4-3-11-2-1-5(9)8-4/h4H,1-3H2,(H2,7,10)(H,8,9)
InChIKeyLJCQARLZIUIWPU-UHFFFAOYSA-N
MW174.22 g/mol
LogP-0.91
Rot. Bonds1

About 5-oxo-1,4-thiazepane-3-carboxamide

5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 19825776) has the molecular formula C6H10N2O2S and a molecular weight of 174.22 g/mol. Its IUPAC name is 5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID19825776
Molecular FormulaC6H10N2O2S
Molecular Weight174.22 g/mol
Exact Mass174.05
IUPAC Name5-oxo-1,4-thiazepane-3-carboxamide
SMILESNC(=O)C1CSCCC(=O)N1
InChIInChI=1S/C6H10N2O2S/c7-6(10)4-3-11-2-1-5(9)8-4/h4H,1-3H2,(H2,7,10)(H,8,9)
InChIKeyLJCQARLZIUIWPU-UHFFFAOYSA-N
XLogP-0.91
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of 5-oxo-1,4-thiazepane-3-carboxamide (CID 19825776) is 5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for 5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for 5-oxo-1,4-thiazepane-3-carboxamide is NC(=O)C1CSCCC(=O)N1.
What is the InChIKey of 5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is LJCQARLZIUIWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2S/c7-6(10)4-3-11-2-1-5(9)8-4/h4H,1-3H2,(H2,7,10)(H,8,9).
What are the key properties of 5-oxo-1,4-thiazepane-3-carboxamide?
5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 174.22 g/mol, XLogP of -0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 19825776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).