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

C22H27N3O2S — CID 3660980

IUPACN-[3-(N-ethyl-3-methylanilino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCCN(CCCNC(=O)CN1C(=O)CSc2ccccc21)c1cccc(C)c1
InChIInChI=1S/C22H27N3O2S/c1-3-24(18-9-6-8-17(2)14-18)13-7-12-23-21(26)15-25-19-10-4-5-11-20(19)28-16-22(25)27/h4-6,8-11,14H,3,7,12-13,15-16H2,1-2H3,(H,23,26)
InChIKeyKERWAZXMZLHXMC-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.47
Rot. Bonds8

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

N-[3-(N-ethyl-3-methylanilino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 3660980) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[3-(N-ethyl-3-methylanilino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-(N-ethyl-3-methylanilino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID3660980
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-[3-(N-ethyl-3-methylanilino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCCN(CCCNC(=O)CN1C(=O)CSc2ccccc21)c1cccc(C)c1
InChIInChI=1S/C22H27N3O2S/c1-3-24(18-9-6-8-17(2)14-18)13-7-12-23-21(26)15-25-19-10-4-5-11-20(19)28-16-22(25)27/h4-6,8-11,14H,3,7,12-13,15-16H2,1-2H3,(H,23,26)
InChIKeyKERWAZXMZLHXMC-UHFFFAOYSA-N
XLogP3.47
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.47
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-(N-ethyl-3-methylanilino)propyl]-2-(2-oxo-3,4-dihydroquinolin-1-yl)acetamide
CID 22548672
N-[3-(N-ethylanilino)propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 20968415
N-[3-(methylamino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 119430219
N-[3-(N-ethylanilino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20968190
N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3262031
2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-N-propylacetamide
CID 18162798
7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid
CID 119227237
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(3-pyrazol-1-ylpropyl)acetamide
CID 37393707
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(4-phenoxybutyl)acetamide
CID 18120233
N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 51218542
N-[3-(N-ethyl-3-methylanilino)propyl]-5-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide
CID 20944360
2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide
CID 18110081

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 3660980) is N-[3-(N-ethyl-3-methylanilino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-[3-(N-ethyl-3-methylanilino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-[3-(N-ethyl-3-methylanilino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is CCN(CCCNC(=O)CN1C(=O)CSc2ccccc21)c1cccc(C)c1.
What is the InChIKey of N-[3-(N-ethyl-3-methylanilino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is KERWAZXMZLHXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-3-24(18-9-6-8-17(2)14-18)13-7-12-23-21(26)15-25-19-10-4-5-11-20(19)28-16-22(25)27/h4-6,8-11,14H,3,7,12-13,15-16H2,1-2H3,(H,23,26).
What are the key properties of N-[3-(N-ethyl-3-methylanilino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-[3-(N-ethyl-3-methylanilino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 397.54 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethyl-3-methylanilino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 3660980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).