N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

C17H24N2O3S — CID 51218542

IUPACN-[3-(2-methylpropoxy)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCC(C)COCCCNC(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C17H24N2O3S/c1-13(2)11-22-9-5-8-18-16(20)10-19-14-6-3-4-7-15(14)23-12-17(19)21/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,18,20)
InChIKeyBQRWJFLUDMOCQX-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.30
Rot. Bonds8

About N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 51218542) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-(2-methylpropoxy)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID51218542
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC NameN-[3-(2-methylpropoxy)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCC(C)COCCCNC(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C17H24N2O3S/c1-13(2)11-22-9-5-8-18-16(20)10-19-14-6-3-4-7-15(14)23-12-17(19)21/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,18,20)
InChIKeyBQRWJFLUDMOCQX-UHFFFAOYSA-N
XLogP2.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(methylamino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 119430219
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(4-phenoxybutyl)acetamide
CID 18120233
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-phenoxyethyl)acetamide
CID 18111140
7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid
CID 119227237
2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-N-propylacetamide
CID 18162798
2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide
CID 18110081
N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3262031
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(3-pyrazol-1-ylpropyl)acetamide
CID 37393707
N-(1-amino-4-methylpentan-2-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 119585948
methyl 4-[2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]ethyl]benzoate
CID 36774416
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-piperidin-1-ylethyl)acetamide
CID 5115832
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3690841

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 51218542) is N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is CC(C)COCCCNC(=O)CN1C(=O)CSc2ccccc21.
What is the InChIKey of N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is BQRWJFLUDMOCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-13(2)11-22-9-5-8-18-16(20)10-19-14-6-3-4-7-15(14)23-12-17(19)21/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,18,20).
What are the key properties of N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 336.46 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 51218542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).