3-(3-oxo-1,4-benzothiazin-4-yl)-N-(3-thiomorpholin-4-ylpropyl)propanamide

C18H25N3O2S2 — CID 134139290

IUPAC3-(3-oxo-1,4-benzothiazin-4-yl)-N-(3-thiomorpholin-4-ylpropyl)propanamide
SMILESO=C(CCN1C(=O)CSc2ccccc21)NCCCN1CCSCC1
InChIInChI=1S/C18H25N3O2S2/c22-17(19-7-3-8-20-10-12-24-13-11-20)6-9-21-15-4-1-2-5-16(15)25-14-18(21)23/h1-2,4-5H,3,6-14H2,(H,19,22)
InChIKeyWPGONMMFHROSDU-UHFFFAOYSA-N
MW379.55 g/mol
LogP2.07
Rot. Bonds7

About 3-(3-oxo-1,4-benzothiazin-4-yl)-N-(3-thiomorpholin-4-ylpropyl)propanamide

3-(3-oxo-1,4-benzothiazin-4-yl)-N-(3-thiomorpholin-4-ylpropyl)propanamide (PubChem CID 134139290) has the molecular formula C18H25N3O2S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is 3-(3-oxo-1,4-benzothiazin-4-yl)-N-(3-thiomorpholin-4-ylpropyl)propanamide.

Molecular Properties

Compound Name3-(3-oxo-1,4-benzothiazin-4-yl)-N-(3-thiomorpholin-4-ylpropyl)propanamide
PubChem CID134139290
Molecular FormulaC18H25N3O2S2
Molecular Weight379.55 g/mol
Exact Mass379.14
IUPAC Name3-(3-oxo-1,4-benzothiazin-4-yl)-N-(3-thiomorpholin-4-ylpropyl)propanamide
SMILESO=C(CCN1C(=O)CSc2ccccc21)NCCCN1CCSCC1
InChIInChI=1S/C18H25N3O2S2/c22-17(19-7-3-8-20-10-12-24-13-11-20)6-9-21-15-4-1-2-5-16(15)25-14-18(21)23/h1-2,4-5H,3,6-14H2,(H,19,22)
InChIKeyWPGONMMFHROSDU-UHFFFAOYSA-N
XLogP2.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,4-benzothiazin-4-yl)-N-(3-thiomorpholin-4-ylpropyl)propanamide?
The IUPAC name of 3-(3-oxo-1,4-benzothiazin-4-yl)-N-(3-thiomorpholin-4-ylpropyl)propanamide (CID 134139290) is 3-(3-oxo-1,4-benzothiazin-4-yl)-N-(3-thiomorpholin-4-ylpropyl)propanamide.
What is the SMILES notation for 3-(3-oxo-1,4-benzothiazin-4-yl)-N-(3-thiomorpholin-4-ylpropyl)propanamide?
The canonical SMILES for 3-(3-oxo-1,4-benzothiazin-4-yl)-N-(3-thiomorpholin-4-ylpropyl)propanamide is O=C(CCN1C(=O)CSc2ccccc21)NCCCN1CCSCC1.
What is the InChIKey of 3-(3-oxo-1,4-benzothiazin-4-yl)-N-(3-thiomorpholin-4-ylpropyl)propanamide?
The InChIKey is WPGONMMFHROSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S2/c22-17(19-7-3-8-20-10-12-24-13-11-20)6-9-21-15-4-1-2-5-16(15)25-14-18(21)23/h1-2,4-5H,3,6-14H2,(H,19,22).
What are the key properties of 3-(3-oxo-1,4-benzothiazin-4-yl)-N-(3-thiomorpholin-4-ylpropyl)propanamide?
3-(3-oxo-1,4-benzothiazin-4-yl)-N-(3-thiomorpholin-4-ylpropyl)propanamide has a molecular weight of 379.55 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,4-benzothiazin-4-yl)-N-(3-thiomorpholin-4-ylpropyl)propanamide is sourced from PubChem (CID 134139290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).