N-methoxy-N-methyl-5-oxo-1,4-thiazepane-3-carboxamide

C8H14N2O3S — CID 71798116

IUPACN-methoxy-N-methyl-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCON(C)C(=O)C1CSCCC(=O)N1
InChIInChI=1S/C8H14N2O3S/c1-10(13-2)8(12)6-5-14-4-3-7(11)9-6/h6H,3-5H2,1-2H3,(H,9,11)
InChIKeyCSEUETPKBSDBCE-UHFFFAOYSA-N
MW218.28 g/mol
LogP-0.37
Rot. Bonds2

About N-methoxy-N-methyl-5-oxo-1,4-thiazepane-3-carboxamide

N-methoxy-N-methyl-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 71798116) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is N-methoxy-N-methyl-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound NameN-methoxy-N-methyl-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID71798116
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC NameN-methoxy-N-methyl-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCON(C)C(=O)C1CSCCC(=O)N1
InChIInChI=1S/C8H14N2O3S/c1-10(13-2)8(12)6-5-14-4-3-7(11)9-6/h6H,3-5H2,1-2H3,(H,9,11)
InChIKeyCSEUETPKBSDBCE-UHFFFAOYSA-N
XLogP-0.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-N-methyl-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of N-methoxy-N-methyl-5-oxo-1,4-thiazepane-3-carboxamide (CID 71798116) is N-methoxy-N-methyl-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for N-methoxy-N-methyl-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for N-methoxy-N-methyl-5-oxo-1,4-thiazepane-3-carboxamide is CON(C)C(=O)C1CSCCC(=O)N1.
What is the InChIKey of N-methoxy-N-methyl-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is CSEUETPKBSDBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S/c1-10(13-2)8(12)6-5-14-4-3-7(11)9-6/h6H,3-5H2,1-2H3,(H,9,11).
What are the key properties of N-methoxy-N-methyl-5-oxo-1,4-thiazepane-3-carboxamide?
N-methoxy-N-methyl-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 218.28 g/mol, XLogP of -0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N-methyl-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 71798116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).