N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

C26H21FN4O2S — CID 24504154

IUPACN-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESO=C(CN1C(=O)CSc2ccccc21)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C26H21FN4O2S/c27-20-12-10-18(11-13-20)26-19(15-31(29-26)21-6-2-1-3-7-21)14-28-24(32)16-30-22-8-4-5-9-23(22)34-17-25(30)33/h1-13,15H,14,16-17H2,(H,28,32)
InChIKeyHGICROGPPMFONE-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.43
Rot. Bonds6

About N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 24504154) has the molecular formula C26H21FN4O2S and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID24504154
Molecular FormulaC26H21FN4O2S
Molecular Weight472.55 g/mol
Exact Mass472.14
IUPAC NameN-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESO=C(CN1C(=O)CSc2ccccc21)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C26H21FN4O2S/c27-20-12-10-18(11-13-20)26-19(15-31(29-26)21-6-2-1-3-7-21)14-28-24(32)16-30-22-8-4-5-9-23(22)34-17-25(30)33/h1-13,15H,14,16-17H2,(H,28,32)
InChIKeyHGICROGPPMFONE-UHFFFAOYSA-N
XLogP4.43
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 51195485
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 25485657
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 24551862
2-(cyclopropylmethylamino)-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide;hydrochloride
CID 119694555
N-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 42889854
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]butanamide
CID 24516173
N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 97083828
3-fluoro-N-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2-oxoethyl]benzamide
CID 24551889
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 24551901
5-bromo-N-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2-oxoethyl]furan-2-carboxamide
CID 24551892
N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 32776574
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-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 24504154) is N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is O=C(CN1C(=O)CSc2ccccc21)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is HGICROGPPMFONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2S/c27-20-12-10-18(11-13-20)26-19(15-31(29-26)21-6-2-1-3-7-21)14-28-24(32)16-30-22-8-4-5-9-23(22)34-17-25(30)33/h1-13,15H,14,16-17H2,(H,28,32).
What are the key properties of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 472.55 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 24504154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).