2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)-N-(3-piperidin-1-ylpropyl)acetamide

C22H32N4O5S2 — CID 3647806

IUPAC2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)-N-(3-piperidin-1-ylpropyl)acetamide
SMILESO=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCCN1CCCCC1
InChIInChI=1S/C22H32N4O5S2/c27-21(23-7-4-10-24-8-2-1-3-9-24)16-26-19-15-18(5-6-20(19)32-17-22(26)28)33(29,30)25-11-13-31-14-12-25/h5-6,15H,1-4,7-14,16-17H2,(H,23,27)
InChIKeyBVEHFMCDTSPPMH-UHFFFAOYSA-N
MW496.66 g/mol
LogP1.14
Rot. Bonds8

About 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)-N-(3-piperidin-1-ylpropyl)acetamide

2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)-N-(3-piperidin-1-ylpropyl)acetamide (PubChem CID 3647806) has the molecular formula C22H32N4O5S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)-N-(3-piperidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)-N-(3-piperidin-1-ylpropyl)acetamide
PubChem CID3647806
Molecular FormulaC22H32N4O5S2
Molecular Weight496.66 g/mol
Exact Mass496.18
IUPAC Name2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)-N-(3-piperidin-1-ylpropyl)acetamide
SMILESO=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCCN1CCCCC1
InChIInChI=1S/C22H32N4O5S2/c27-21(23-7-4-10-24-8-2-1-3-9-24)16-26-19-15-18(5-6-20(19)32-17-22(26)28)33(29,30)25-11-13-31-14-12-25/h5-6,15H,1-4,7-14,16-17H2,(H,23,27)
InChIKeyBVEHFMCDTSPPMH-UHFFFAOYSA-N
XLogP1.14
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)-N-(3-piperidin-1-ylpropyl)acetamide?
The IUPAC name of 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)-N-(3-piperidin-1-ylpropyl)acetamide (CID 3647806) is 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)-N-(3-piperidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)-N-(3-piperidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)-N-(3-piperidin-1-ylpropyl)acetamide is O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCCN1CCCCC1.
What is the InChIKey of 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)-N-(3-piperidin-1-ylpropyl)acetamide?
The InChIKey is BVEHFMCDTSPPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O5S2/c27-21(23-7-4-10-24-8-2-1-3-9-24)16-26-19-15-18(5-6-20(19)32-17-22(26)28)33(29,30)25-11-13-31-14-12-25/h5-6,15H,1-4,7-14,16-17H2,(H,23,27).
What are the key properties of 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)-N-(3-piperidin-1-ylpropyl)acetamide?
2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)-N-(3-piperidin-1-ylpropyl)acetamide has a molecular weight of 496.66 g/mol, XLogP of 1.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)-N-(3-piperidin-1-ylpropyl)acetamide is sourced from PubChem (CID 3647806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).