2-morpholin-4-ium-4-yl-3-oxo-N-(3-propan-2-yloxypropyl)-4H-1,4-benzothiazine-6-carboxamide

C19H28N3O4S+ — CID 3464099

IUPAC2-morpholin-4-ium-4-yl-3-oxo-N-(3-propan-2-yloxypropyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESCC(C)OCCCNC(=O)c1ccc2c(c1)NC(=O)C([NH+]1CCOCC1)S2
InChIInChI=1S/C19H27N3O4S/c1-13(2)26-9-3-6-20-17(23)14-4-5-16-15(12-14)21-18(24)19(27-16)22-7-10-25-11-8-22/h4-5,12-13,19H,3,6-11H2,1-2H3,(H,20,23)(H,21,24)/p+1
InChIKeyMVVJEHDZGIGSPS-UHFFFAOYSA-O
MW394.52 g/mol
LogP0.52
Rot. Bonds7

About 2-morpholin-4-ium-4-yl-3-oxo-N-(3-propan-2-yloxypropyl)-4H-1,4-benzothiazine-6-carboxamide

2-morpholin-4-ium-4-yl-3-oxo-N-(3-propan-2-yloxypropyl)-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 3464099) has the molecular formula C19H28N3O4S+ and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-morpholin-4-ium-4-yl-3-oxo-N-(3-propan-2-yloxypropyl)-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name2-morpholin-4-ium-4-yl-3-oxo-N-(3-propan-2-yloxypropyl)-4H-1,4-benzothiazine-6-carboxamide
PubChem CID3464099
Molecular FormulaC19H28N3O4S+
Molecular Weight394.52 g/mol
Exact Mass394.18
IUPAC Name2-morpholin-4-ium-4-yl-3-oxo-N-(3-propan-2-yloxypropyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESCC(C)OCCCNC(=O)c1ccc2c(c1)NC(=O)C([NH+]1CCOCC1)S2
InChIInChI=1S/C19H27N3O4S/c1-13(2)26-9-3-6-20-17(23)14-4-5-16-15(12-14)21-18(24)19(27-16)22-7-10-25-11-8-22/h4-5,12-13,19H,3,6-11H2,1-2H3,(H,20,23)(H,21,24)/p+1
InChIKeyMVVJEHDZGIGSPS-UHFFFAOYSA-O
XLogP0.52
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 50.52
H-Bond Donors ≤ 53
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 2-morpholin-4-ium-4-yl-3-oxo-N-(3-propan-2-yloxypropyl)-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 2-morpholin-4-ium-4-yl-3-oxo-N-(3-propan-2-yloxypropyl)-4H-1,4-benzothiazine-6-carboxamide (CID 3464099) is 2-morpholin-4-ium-4-yl-3-oxo-N-(3-propan-2-yloxypropyl)-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 2-morpholin-4-ium-4-yl-3-oxo-N-(3-propan-2-yloxypropyl)-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 2-morpholin-4-ium-4-yl-3-oxo-N-(3-propan-2-yloxypropyl)-4H-1,4-benzothiazine-6-carboxamide is CC(C)OCCCNC(=O)c1ccc2c(c1)NC(=O)C([NH+]1CCOCC1)S2.
What is the InChIKey of 2-morpholin-4-ium-4-yl-3-oxo-N-(3-propan-2-yloxypropyl)-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is MVVJEHDZGIGSPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N3O4S/c1-13(2)26-9-3-6-20-17(23)14-4-5-16-15(12-14)21-18(24)19(27-16)22-7-10-25-11-8-22/h4-5,12-13,19H,3,6-11H2,1-2H3,(H,20,23)(H,21,24)/p+1.
What are the key properties of 2-morpholin-4-ium-4-yl-3-oxo-N-(3-propan-2-yloxypropyl)-4H-1,4-benzothiazine-6-carboxamide?
2-morpholin-4-ium-4-yl-3-oxo-N-(3-propan-2-yloxypropyl)-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ium-4-yl-3-oxo-N-(3-propan-2-yloxypropyl)-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 3464099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).