4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide

C22H20FN3O2S2 — CID 56562809

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)Nc1ncc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C22H20FN3O2S2/c23-16-7-5-15(6-8-16)13-17-14-24-22(30-17)25-20(27)9-10-21(28)26-11-12-29-19-4-2-1-3-18(19)26/h1-8,14H,9-13H2,(H,24,25,27)
InChIKeySSFMWZVDAWGMPY-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.73
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide (PubChem CID 56562809) has the molecular formula C22H20FN3O2S2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide
PubChem CID56562809
Molecular FormulaC22H20FN3O2S2
Molecular Weight441.55 g/mol
Exact Mass441.10
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)Nc1ncc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C22H20FN3O2S2/c23-16-7-5-15(6-8-16)13-17-14-24-22(30-17)25-20(27)9-10-21(28)26-11-12-29-19-4-2-1-3-18(19)26/h1-8,14H,9-13H2,(H,24,25,27)
InChIKeySSFMWZVDAWGMPY-UHFFFAOYSA-N
XLogP4.73
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide
CID 56566996
3-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 17034915
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-(5-morpholin-4-yl-2-pyridinyl)-4-oxobutanamide
CID 56560407
4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 17034994
4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 27407164
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyridin-3-ylpropanamide
CID 57414113
4-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide
CID 55384945
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 56565141
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 60600982
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 8857761
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-phenylethenylsulfonylamino)propanamide
CID 55479710

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide (CID 56562809) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide is O=C(CCC(=O)N1CCSc2ccccc21)Nc1ncc(Cc2ccc(F)cc2)s1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide?
The InChIKey is SSFMWZVDAWGMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S2/c23-16-7-5-15(6-8-16)13-17-14-24-22(30-17)25-20(27)9-10-21(28)26-11-12-29-19-4-2-1-3-18(19)26/h1-8,14H,9-13H2,(H,24,25,27).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide has a molecular weight of 441.55 g/mol, XLogP of 4.73, 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)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 56562809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).