4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-4-oxobutanamide

C22H22N4O2S — CID 56562791

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-4-oxobutanamide
SMILESCc1ccnn1-c1cccc(NC(=O)CCC(=O)N2CCSc3ccccc32)c1
InChIInChI=1S/C22H22N4O2S/c1-16-11-12-23-26(16)18-6-4-5-17(15-18)24-21(27)9-10-22(28)25-13-14-29-20-8-3-2-7-19(20)25/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,24,27)
InChIKeyWOLWAHYVOSOMFA-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.04
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-4-oxobutanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-4-oxobutanamide (PubChem CID 56562791) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-4-oxobutanamide
PubChem CID56562791
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-4-oxobutanamide
SMILESCc1ccnn1-c1cccc(NC(=O)CCC(=O)N2CCSc3ccccc32)c1
InChIInChI=1S/C22H22N4O2S/c1-16-11-12-23-26(16)18-6-4-5-17(15-18)24-21(27)9-10-22(28)25-13-14-29-20-8-3-2-7-19(20)25/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,24,27)
InChIKeyWOLWAHYVOSOMFA-UHFFFAOYSA-N
XLogP4.04
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-4-oxobutanamide
CID 56562181
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide
CID 56560525
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]butanamide
CID 56567177
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(1-methylpyrazol-3-yl)-4-oxobutanamide
CID 75369991
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide
CID 56559593
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide
CID 56567352
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-4-oxobutanamide
CID 56563032
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(5-morpholin-4-yl-2-pyridinyl)-4-oxobutanamide
CID 56560407
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide
CID 56566996
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide
CID 56563083
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-4-oxobutanamide
CID 56564293
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide
CID 98767941

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-4-oxobutanamide (CID 56562791) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-4-oxobutanamide is Cc1ccnn1-c1cccc(NC(=O)CCC(=O)N2CCSc3ccccc32)c1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-4-oxobutanamide?
The InChIKey is WOLWAHYVOSOMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-16-11-12-23-26(16)18-6-4-5-17(15-18)24-21(27)9-10-22(28)25-13-14-29-20-8-3-2-7-19(20)25/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,24,27).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-4-oxobutanamide has a molecular weight of 406.51 g/mol, XLogP of 4.04, 5 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)-N-[3-(5-methylpyrazol-1-yl)phenyl]-4-oxobutanamide is sourced from PubChem (CID 56562791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).