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

C18H26N3O3S+ — CID 4615174

IUPACN-(3-methylbutyl)-2-morpholin-4-ium-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)NC(=O)C([NH+]1CCOCC1)S2
InChIInChI=1S/C18H25N3O3S/c1-12(2)5-6-19-16(22)13-3-4-15-14(11-13)20-17(23)18(25-15)21-7-9-24-10-8-21/h3-4,11-12,18H,5-10H2,1-2H3,(H,19,22)(H,20,23)/p+1
InChIKeyFSQBJVFBIZRQJE-UHFFFAOYSA-O
MW364.49 g/mol
LogP0.75
Rot. Bonds5

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

N-(3-methylbutyl)-2-morpholin-4-ium-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 4615174) has the molecular formula C18H26N3O3S+ and a molecular weight of 364.49 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-morpholin-4-ium-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-morpholin-4-ium-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID4615174
Molecular FormulaC18H26N3O3S+
Molecular Weight364.49 g/mol
Exact Mass364.17
IUPAC NameN-(3-methylbutyl)-2-morpholin-4-ium-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)NC(=O)C([NH+]1CCOCC1)S2
InChIInChI=1S/C18H25N3O3S/c1-12(2)5-6-19-16(22)13-3-4-15-14(11-13)20-17(23)18(25-15)21-7-9-24-10-8-21/h3-4,11-12,18H,5-10H2,1-2H3,(H,19,22)(H,20,23)/p+1
InChIKeyFSQBJVFBIZRQJE-UHFFFAOYSA-O
XLogP0.75
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-morpholin-4-ium-4-yl-3-oxo-N-(3-propan-2-yloxypropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 3464099
(2R)-N-(3-methylbutyl)-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92696398
N-(3-methylbutyl)-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4615175
2-morpholin-4-ium-4-yl-3-oxo-N-(1-phenylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 5122139
N-(3-methylbutyl)-3-oxo-2-piperidin-1-yl-4H-1,4-benzothiazine-6-carboxamide
CID 4148216
N-cyclopropyl-3-oxo-2-piperidin-1-ium-1-yl-4H-1,4-benzothiazine-6-carboxamide
CID 5068146
2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42889102
(2R)-N-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27231270
N-butyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51155062
(2S)-N-(3-ethoxypropyl)-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92696395
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3569380
2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5045166

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-morpholin-4-ium-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-(3-methylbutyl)-2-morpholin-4-ium-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 4615174) is N-(3-methylbutyl)-2-morpholin-4-ium-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-2-morpholin-4-ium-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-2-morpholin-4-ium-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CC(C)CCNC(=O)c1ccc2c(c1)NC(=O)C([NH+]1CCOCC1)S2.
What is the InChIKey of N-(3-methylbutyl)-2-morpholin-4-ium-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is FSQBJVFBIZRQJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N3O3S/c1-12(2)5-6-19-16(22)13-3-4-15-14(11-13)20-17(23)18(25-15)21-7-9-24-10-8-21/h3-4,11-12,18H,5-10H2,1-2H3,(H,19,22)(H,20,23)/p+1.
What are the key properties of N-(3-methylbutyl)-2-morpholin-4-ium-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-(3-methylbutyl)-2-morpholin-4-ium-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 364.49 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-morpholin-4-ium-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4615174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).