N-[3-(2-ethylpiperidin-1-ium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C19H28N3O2S+ — CID 3504225

IUPACN-[3-(2-ethylpiperidin-1-ium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCC1CCCC[NH+]1CCCNC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C19H27N3O2S/c1-2-15-6-3-4-10-22(15)11-5-9-20-19(24)14-7-8-17-16(12-14)21-18(23)13-25-17/h7-8,12,15H,2-6,9-11,13H2,1H3,(H,20,24)(H,21,23)/p+1
InChIKeyHRBDRHBFACFPPP-UHFFFAOYSA-O
MW362.52 g/mol
LogP1.70
Rot. Bonds6

About N-[3-(2-ethylpiperidin-1-ium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-[3-(2-ethylpiperidin-1-ium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 3504225) has the molecular formula C19H28N3O2S+ and a molecular weight of 362.52 g/mol. Its IUPAC name is N-[3-(2-ethylpiperidin-1-ium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethylpiperidin-1-ium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID3504225
Molecular FormulaC19H28N3O2S+
Molecular Weight362.52 g/mol
Exact Mass362.19
IUPAC NameN-[3-(2-ethylpiperidin-1-ium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCC1CCCC[NH+]1CCCNC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C19H27N3O2S/c1-2-15-6-3-4-10-22(15)11-5-9-20-19(24)14-7-8-17-16(12-14)21-18(23)13-25-17/h7-8,12,15H,2-6,9-11,13H2,1H3,(H,20,24)(H,21,23)/p+1
InChIKeyHRBDRHBFACFPPP-UHFFFAOYSA-O
XLogP1.70
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4117622
N-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 119619160
N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3504234
N-[2-(ethylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 119504574
N-(cyclohexylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2712276
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3237736
3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 17394149
N-[3-[benzyl(methyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41306034
3-oxo-N-(2-piperidin-3-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 119554967
N-[(1-hydroxycyclobutyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 115643288
3-oxo-N-(2-pyrrolidin-3-ylethyl)-4H-1,4-benzothiazine-6-carboxamide;hydrochloride
CID 119533362
N-[4-(ethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 55753946

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylpiperidin-1-ium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[3-(2-ethylpiperidin-1-ium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 3504225) is N-[3-(2-ethylpiperidin-1-ium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[3-(2-ethylpiperidin-1-ium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[3-(2-ethylpiperidin-1-ium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CCC1CCCC[NH+]1CCCNC(=O)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of N-[3-(2-ethylpiperidin-1-ium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is HRBDRHBFACFPPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N3O2S/c1-2-15-6-3-4-10-22(15)11-5-9-20-19(24)14-7-8-17-16(12-14)21-18(23)13-25-17/h7-8,12,15H,2-6,9-11,13H2,1H3,(H,20,24)(H,21,23)/p+1.
What are the key properties of N-[3-(2-ethylpiperidin-1-ium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-[3-(2-ethylpiperidin-1-ium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 362.52 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylpiperidin-1-ium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 3504225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).