5-[3-methyl-5-methylidene-2-(oxan-2-ylmethyl)thiazepine-7-carbonyl]-1H-pyridin-2-one

C19H22N2O3S — CID 88985293

IUPAC5-[3-methyl-5-methylidene-2-(oxan-2-ylmethyl)thiazepine-7-carbonyl]-1H-pyridin-2-one
SMILESC=C1C=C(C(=O)c2ccc(=O)[nH]c2)SN(CC2CCCCO2)C(C)=C1
InChIInChI=1S/C19H22N2O3S/c1-13-9-14(2)21(12-16-5-3-4-8-24-16)25-17(10-13)19(23)15-6-7-18(22)20-11-15/h6-7,9-11,16H,1,3-5,8,12H2,2H3,(H,20,22)
InChIKeyIFAKWDOTIJSPIX-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.43
Rot. Bonds4

About 5-[3-methyl-5-methylidene-2-(oxan-2-ylmethyl)thiazepine-7-carbonyl]-1H-pyridin-2-one

5-[3-methyl-5-methylidene-2-(oxan-2-ylmethyl)thiazepine-7-carbonyl]-1H-pyridin-2-one (PubChem CID 88985293) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 5-[3-methyl-5-methylidene-2-(oxan-2-ylmethyl)thiazepine-7-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[3-methyl-5-methylidene-2-(oxan-2-ylmethyl)thiazepine-7-carbonyl]-1H-pyridin-2-one
PubChem CID88985293
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name5-[3-methyl-5-methylidene-2-(oxan-2-ylmethyl)thiazepine-7-carbonyl]-1H-pyridin-2-one
SMILESC=C1C=C(C(=O)c2ccc(=O)[nH]c2)SN(CC2CCCCO2)C(C)=C1
InChIInChI=1S/C19H22N2O3S/c1-13-9-14(2)21(12-16-5-3-4-8-24-16)25-17(10-13)19(23)15-6-7-18(22)20-11-15/h6-7,9-11,16H,1,3-5,8,12H2,2H3,(H,20,22)
InChIKeyIFAKWDOTIJSPIX-UHFFFAOYSA-N
XLogP3.43
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-methylidene-2-(oxan-2-ylmethyl)thiazepine-7-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 5-[3-methyl-5-methylidene-2-(oxan-2-ylmethyl)thiazepine-7-carbonyl]-1H-pyridin-2-one (CID 88985293) is 5-[3-methyl-5-methylidene-2-(oxan-2-ylmethyl)thiazepine-7-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[3-methyl-5-methylidene-2-(oxan-2-ylmethyl)thiazepine-7-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[3-methyl-5-methylidene-2-(oxan-2-ylmethyl)thiazepine-7-carbonyl]-1H-pyridin-2-one is C=C1C=C(C(=O)c2ccc(=O)[nH]c2)SN(CC2CCCCO2)C(C)=C1.
What is the InChIKey of 5-[3-methyl-5-methylidene-2-(oxan-2-ylmethyl)thiazepine-7-carbonyl]-1H-pyridin-2-one?
The InChIKey is IFAKWDOTIJSPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-13-9-14(2)21(12-16-5-3-4-8-24-16)25-17(10-13)19(23)15-6-7-18(22)20-11-15/h6-7,9-11,16H,1,3-5,8,12H2,2H3,(H,20,22).
What are the key properties of 5-[3-methyl-5-methylidene-2-(oxan-2-ylmethyl)thiazepine-7-carbonyl]-1H-pyridin-2-one?
5-[3-methyl-5-methylidene-2-(oxan-2-ylmethyl)thiazepine-7-carbonyl]-1H-pyridin-2-one has a molecular weight of 358.46 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-methylidene-2-(oxan-2-ylmethyl)thiazepine-7-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 88985293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).