4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide

C25H26N4O2S — CID 56567089

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NCc1nn(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C25H26N4O2S/c30-24(13-14-25(31)28-15-16-32-23-12-5-4-10-22(23)28)26-17-20-19-9-6-11-21(19)29(27-20)18-7-2-1-3-8-18/h1-5,7-8,10,12H,6,9,11,13-17H2,(H,26,30)
InChIKeyKFBWQBVJNWFDOY-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.90
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide (PubChem CID 56567089) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide
PubChem CID56567089
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NCc1nn(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C25H26N4O2S/c30-24(13-14-25(31)28-15-16-32-23-12-5-4-10-22(23)28)26-17-20-19-9-6-11-21(19)29(27-20)18-7-2-1-3-8-18/h1-5,7-8,10,12H,6,9,11,13-17H2,(H,26,30)
InChIKeyKFBWQBVJNWFDOY-UHFFFAOYSA-N
XLogP3.90
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-Benzyl-4-{3-methyl-5-oxo-1-phenyl-1H,4H,5H,6H-pyrazolo[3,4-B][1,4]thiazin-4-YL}butanamide
CID 16027234
4-{3-Methyl-5-oxo-1-phenyl-1H,4H,5H,6H-pyrazolo[3,4-B][1,4]thiazin-4-YL}-N-(1-phenylethyl)butanamide
CID 16027240
N-{[4-(Dimethylamino)phenyl]methyl}-4-{3-methyl-5-oxo-1-phenyl-1H,4H,5H,6H-pyrazolo[3,4-B][1,4]thiazin-4-YL}butanamide
CID 16027272
7-Methyl-2-[2-(3,5-dimethyl-1h-pyrazol-1-yl)-2-oxoethyl]-3,4-dihydro-2h-1,4-benzothiazin-3-one
CID 122201929
5-Methyl-2-[2-(3,5-dimethyl-1h-pyrazol-1-yl)-2-oxoethyl]-3,4-dihydro-2h-1,4-benzothiazin-3-one
CID 122201931
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 16326782
N-(3,4-dihydro-2H-thiochromen-4-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 18231319
N-[(4-Fluorophenyl)methyl]-4-{3-methyl-5-oxo-1-phenyl-1H,4H,5H,6H-pyrazolo[3,4-B][1,4]thiazin-4-YL}butanamide
CID 20947803
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 25718021
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 25718022
1-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 38768649
1-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 46698983

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide (CID 56567089) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide is O=C(CCC(=O)N1CCSc2ccccc21)NCc1nn(-c2ccccc2)c2c1CCC2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide?
The InChIKey is KFBWQBVJNWFDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c30-24(13-14-25(31)28-15-16-32-23-12-5-4-10-22(23)28)26-17-20-19-9-6-11-21(19)29(27-20)18-7-2-1-3-8-18/h1-5,7-8,10,12H,6,9,11,13-17H2,(H,26,30).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide has a molecular weight of 446.58 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide is sourced from PubChem (CID 56567089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).