N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

C19H28N3O2S+ — CID 9472922

IUPACN-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESC[C@H]1CCCC[NH+]1CCCNC(=O)C[C@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C19H27N3O2S/c1-14-7-4-5-11-22(14)12-6-10-20-18(23)13-17-19(24)21-15-8-2-3-9-16(15)25-17/h2-3,8-9,14,17H,4-7,10-13H2,1H3,(H,20,23)(H,21,24)/p+1/t14-,17+/m0/s1
InChIKeyNCNHTNZYMSYGRU-WMLDXEAASA-O
MW362.52 g/mol
LogP1.45
Rot. Bonds6

About N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 9472922) has the molecular formula C19H28N3O2S+ and a molecular weight of 362.52 g/mol. Its IUPAC name is N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID9472922
Molecular FormulaC19H28N3O2S+
Molecular Weight362.52 g/mol
Exact Mass362.19
IUPAC NameN-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESC[C@H]1CCCC[NH+]1CCCNC(=O)C[C@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C19H27N3O2S/c1-14-7-4-5-11-22(14)12-6-10-20-18(23)13-17-19(24)21-15-8-2-3-9-16(15)25-17/h2-3,8-9,14,17H,4-7,10-13H2,1H3,(H,20,23)(H,21,24)/p+1/t14-,17+/m0/s1
InChIKeyNCNHTNZYMSYGRU-WMLDXEAASA-O
XLogP1.45
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 ≤ 51.45
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-[(2S)-2-methylpiperidin-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9472923
N-[2-(dimethylamino)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 40591425
N-(3-butoxypropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51165918
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
N-[3-(N-methylanilino)propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 27753834
N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 92696595
N-[2-(3-methylpiperidin-1-yl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55723978
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylsulfanylpropyl)acetamide
CID 51161456
N,N-dimethyl-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide
CID 94798573
N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51297091
N-cyclopentyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700634
N-[(1R,2S)-2-methylcyclohexyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 7329320

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (CID 9472922) is N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is C[C@H]1CCCC[NH+]1CCCNC(=O)C[C@H]1Sc2ccccc2NC1=O.
What is the InChIKey of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is NCNHTNZYMSYGRU-WMLDXEAASA-O. The full InChI is InChI=1S/C19H27N3O2S/c1-14-7-4-5-11-22(14)12-6-10-20-18(23)13-17-19(24)21-15-8-2-3-9-16(15)25-17/h2-3,8-9,14,17H,4-7,10-13H2,1H3,(H,20,23)(H,21,24)/p+1/t14-,17+/m0/s1.
What are the key properties of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 362.52 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 9472922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).