2,2-dimethyl-N-[3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]propanamide

C21H23N3O3S — CID 55532332

IUPAC2,2-dimethyl-N-[3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1cccc(NC(=O)CC2Sc3ccccc3NC2=O)c1
InChIInChI=1S/C21H23N3O3S/c1-21(2,3)20(27)23-14-8-6-7-13(11-14)22-18(25)12-17-19(26)24-15-9-4-5-10-16(15)28-17/h4-11,17H,12H2,1-3H3,(H,22,25)(H,23,27)(H,24,26)
InChIKeyHDTUZAQLPNRRCU-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.11
Rot. Bonds4

About 2,2-dimethyl-N-[3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]propanamide

2,2-dimethyl-N-[3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]propanamide (PubChem CID 55532332) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]propanamide
PubChem CID55532332
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2,2-dimethyl-N-[3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1cccc(NC(=O)CC2Sc3ccccc3NC2=O)c1
InChIInChI=1S/C21H23N3O3S/c1-21(2,3)20(27)23-14-8-6-7-13(11-14)22-18(25)12-17-19(26)24-15-9-4-5-10-16(15)28-17/h4-11,17H,12H2,1-3H3,(H,22,25)(H,23,27)(H,24,26)
InChIKeyHDTUZAQLPNRRCU-UHFFFAOYSA-N
XLogP4.11
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-ethylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51165804
N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700800
N-(3,5-dichlorophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2936875
N-(3-chloro-4-methylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 4116869
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2960294
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1069348
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-pyridin-3-ylacetamide
CID 11837209
N-(2,3-dihydro-1H-inden-5-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9495359
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7455818
(2R)-2-[2-(3-carboxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-7-carboxylic acid
CID 52898492
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
N-(4-methoxy-3-sulfamoylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 8000269

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]propanamide (CID 55532332) is 2,2-dimethyl-N-[3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]propanamide is CC(C)(C)C(=O)Nc1cccc(NC(=O)CC2Sc3ccccc3NC2=O)c1.
What is the InChIKey of 2,2-dimethyl-N-[3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]propanamide?
The InChIKey is HDTUZAQLPNRRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-21(2,3)20(27)23-14-8-6-7-13(11-14)22-18(25)12-17-19(26)24-15-9-4-5-10-16(15)28-17/h4-11,17H,12H2,1-3H3,(H,22,25)(H,23,27)(H,24,26).
What are the key properties of 2,2-dimethyl-N-[3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]propanamide?
2,2-dimethyl-N-[3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]propanamide has a molecular weight of 397.50 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]propanamide is sourced from PubChem (CID 55532332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).