4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxo-N-(3-phenoxypropyl)butanamide

C22H26N2O3S — CID 56565403

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxo-N-(3-phenoxypropyl)butanamide
SMILESCN(CCCOc1ccccc1)C(=O)CCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C22H26N2O3S/c1-23(14-7-16-27-18-8-3-2-4-9-18)21(25)12-13-22(26)24-15-17-28-20-11-6-5-10-19(20)24/h2-6,8-11H,7,12-17H2,1H3
InChIKeyRFQVSGOKBYZKJX-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.83
Rot. Bonds8

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxo-N-(3-phenoxypropyl)butanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxo-N-(3-phenoxypropyl)butanamide (PubChem CID 56565403) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxo-N-(3-phenoxypropyl)butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxo-N-(3-phenoxypropyl)butanamide
PubChem CID56565403
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxo-N-(3-phenoxypropyl)butanamide
SMILESCN(CCCOc1ccccc1)C(=O)CCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C22H26N2O3S/c1-23(14-7-16-27-18-8-3-2-4-9-18)21(25)12-13-22(26)24-15-17-28-20-11-6-5-10-19(20)24/h2-6,8-11H,7,12-17H2,1H3
InChIKeyRFQVSGOKBYZKJX-UHFFFAOYSA-N
XLogP3.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione
CID 56559959
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxobutanamide
CID 56559724
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide
CID 56563342
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxobutanamide
CID 56565462
3-chloro-N-methyl-N-(3-phenoxypropyl)propanamide
CID 54874962
3-amino-N-methyl-N-(3-phenoxypropyl)propanamide;hydrochloride
CID 119294025
2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid
CID 43442529
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid
CID 61328223
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
1-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
CID 56560542
7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one
CID 61260595

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxo-N-(3-phenoxypropyl)butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxo-N-(3-phenoxypropyl)butanamide (CID 56565403) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxo-N-(3-phenoxypropyl)butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxo-N-(3-phenoxypropyl)butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxo-N-(3-phenoxypropyl)butanamide is CN(CCCOc1ccccc1)C(=O)CCC(=O)N1CCSc2ccccc21.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxo-N-(3-phenoxypropyl)butanamide?
The InChIKey is RFQVSGOKBYZKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-23(14-7-16-27-18-8-3-2-4-9-18)21(25)12-13-22(26)24-15-17-28-20-11-6-5-10-19(20)24/h2-6,8-11H,7,12-17H2,1H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxo-N-(3-phenoxypropyl)butanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxo-N-(3-phenoxypropyl)butanamide has a molecular weight of 398.53 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxo-N-(3-phenoxypropyl)butanamide is sourced from PubChem (CID 56565403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).