N-cyclopropyl-3-oxo-2-piperidin-1-ium-1-yl-4H-1,4-benzothiazine-6-carboxamide

C17H22N3O2S+ — CID 5068146

IUPACN-cyclopropyl-3-oxo-2-piperidin-1-ium-1-yl-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C(NC1CC1)c1ccc2c(c1)NC(=O)C([NH+]1CCCCC1)S2
InChIInChI=1S/C17H21N3O2S/c21-15(18-12-5-6-12)11-4-7-14-13(10-11)19-16(22)17(23-14)20-8-2-1-3-9-20/h4,7,10,12,17H,1-3,5-6,8-9H2,(H,18,21)(H,19,22)/p+1
InChIKeyLMHHUJPSZOPMHM-UHFFFAOYSA-O
MW332.45 g/mol
LogP1.02
Rot. Bonds3

About N-cyclopropyl-3-oxo-2-piperidin-1-ium-1-yl-4H-1,4-benzothiazine-6-carboxamide

N-cyclopropyl-3-oxo-2-piperidin-1-ium-1-yl-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 5068146) has the molecular formula C17H22N3O2S+ and a molecular weight of 332.45 g/mol. Its IUPAC name is N-cyclopropyl-3-oxo-2-piperidin-1-ium-1-yl-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-3-oxo-2-piperidin-1-ium-1-yl-4H-1,4-benzothiazine-6-carboxamide
PubChem CID5068146
Molecular FormulaC17H22N3O2S+
Molecular Weight332.45 g/mol
Exact Mass332.14
IUPAC NameN-cyclopropyl-3-oxo-2-piperidin-1-ium-1-yl-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C(NC1CC1)c1ccc2c(c1)NC(=O)C([NH+]1CCCCC1)S2
InChIInChI=1S/C17H21N3O2S/c21-15(18-12-5-6-12)11-4-7-14-13(10-11)19-16(22)17(23-14)20-8-2-1-3-9-20/h4,7,10,12,17H,1-3,5-6,8-9H2,(H,18,21)(H,19,22)/p+1
InChIKeyLMHHUJPSZOPMHM-UHFFFAOYSA-O
XLogP1.02
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-oxo-2-piperidin-1-ium-1-yl-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-cyclopropyl-3-oxo-2-piperidin-1-ium-1-yl-4H-1,4-benzothiazine-6-carboxamide (CID 5068146) is N-cyclopropyl-3-oxo-2-piperidin-1-ium-1-yl-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-cyclopropyl-3-oxo-2-piperidin-1-ium-1-yl-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-cyclopropyl-3-oxo-2-piperidin-1-ium-1-yl-4H-1,4-benzothiazine-6-carboxamide is O=C(NC1CC1)c1ccc2c(c1)NC(=O)C([NH+]1CCCCC1)S2.
What is the InChIKey of N-cyclopropyl-3-oxo-2-piperidin-1-ium-1-yl-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is LMHHUJPSZOPMHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3O2S/c21-15(18-12-5-6-12)11-4-7-14-13(10-11)19-16(22)17(23-14)20-8-2-1-3-9-20/h4,7,10,12,17H,1-3,5-6,8-9H2,(H,18,21)(H,19,22)/p+1.
What are the key properties of N-cyclopropyl-3-oxo-2-piperidin-1-ium-1-yl-4H-1,4-benzothiazine-6-carboxamide?
N-cyclopropyl-3-oxo-2-piperidin-1-ium-1-yl-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 332.45 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-oxo-2-piperidin-1-ium-1-yl-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 5068146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).