N-[3-[butyl(methyl)amino]propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C21H32N4O3S — CID 3237214

IUPACN-[3-[butyl(methyl)amino]propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCCCN(C)CCCNC(=O)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2
InChIInChI=1S/C21H32N4O3S/c1-3-4-9-24(2)10-5-8-22-19(26)16-6-7-18-17(15-16)23-20(27)21(29-18)25-11-13-28-14-12-25/h6-7,15,21H,3-5,8-14H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyFWPIJAKCXWYLJB-UHFFFAOYSA-N
MW420.58 g/mol
LogP2.24
Rot. Bonds9

About N-[3-[butyl(methyl)amino]propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-[3-[butyl(methyl)amino]propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 3237214) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-[3-[butyl(methyl)amino]propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[3-[butyl(methyl)amino]propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID3237214
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC NameN-[3-[butyl(methyl)amino]propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCCCN(C)CCCNC(=O)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2
InChIInChI=1S/C21H32N4O3S/c1-3-4-9-24(2)10-5-8-22-19(26)16-6-7-18-17(15-16)23-20(27)21(29-18)25-11-13-28-14-12-25/h6-7,15,21H,3-5,8-14H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyFWPIJAKCXWYLJB-UHFFFAOYSA-N
XLogP2.24
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[3-[butyl(methyl)amino]propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[3-[butyl(methyl)amino]propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 3237214) is N-[3-[butyl(methyl)amino]propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[3-[butyl(methyl)amino]propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[3-[butyl(methyl)amino]propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CCCCN(C)CCCNC(=O)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2.
What is the InChIKey of N-[3-[butyl(methyl)amino]propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is FWPIJAKCXWYLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-3-4-9-24(2)10-5-8-22-19(26)16-6-7-18-17(15-16)23-20(27)21(29-18)25-11-13-28-14-12-25/h6-7,15,21H,3-5,8-14H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N-[3-[butyl(methyl)amino]propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-[3-[butyl(methyl)amino]propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 420.58 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[butyl(methyl)amino]propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 3237214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).