N-(1,3-benzothiazol-2-yl)-4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanamide

C21H17FN4O2S — CID 16884924

IUPACN-(1,3-benzothiazol-2-yl)-4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanamide
SMILESO=C(CCCn1nc(-c2ccc(F)cc2)ccc1=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H17FN4O2S/c22-15-9-7-14(8-10-15)16-11-12-20(28)26(25-16)13-3-6-19(27)24-21-23-17-4-1-2-5-18(17)29-21/h1-2,4-5,7-12H,3,6,13H2,(H,23,24,27)
InChIKeyLKXYHWGYGBLXAE-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.08
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanamide

N-(1,3-benzothiazol-2-yl)-4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanamide (PubChem CID 16884924) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanamide
PubChem CID16884924
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanamide
SMILESO=C(CCCn1nc(-c2ccc(F)cc2)ccc1=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H17FN4O2S/c22-15-9-7-14(8-10-15)16-11-12-20(28)26(25-16)13-3-6-19(27)24-21-23-17-4-1-2-5-18(17)29-21/h1-2,4-5,7-12H,3,6,13H2,(H,23,24,27)
InChIKeyLKXYHWGYGBLXAE-UHFFFAOYSA-N
XLogP4.08
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 16884456
4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]-N-propan-2-ylbutanamide
CID 16884867
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
CID 121033388
N-(3,4-difluorophenyl)-4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanamide
CID 16884903
4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]-N-(3-methylphenyl)butanamide
CID 16884953
4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 16885460
4-[4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanoylamino]benzamide
CID 16885013
N-(2,4-difluorophenyl)-4-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 16884434
4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 16884961
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 121051541
N-[(4-fluorophenyl)methyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885718
4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2,5-difluorophenyl)butanamide
CID 16884849

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanamide (CID 16884924) is N-(1,3-benzothiazol-2-yl)-4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanamide is O=C(CCCn1nc(-c2ccc(F)cc2)ccc1=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanamide?
The InChIKey is LKXYHWGYGBLXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c22-15-9-7-14(8-10-15)16-11-12-20(28)26(25-16)13-3-6-19(27)24-21-23-17-4-1-2-5-18(17)29-21/h1-2,4-5,7-12H,3,6,13H2,(H,23,24,27).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanamide?
N-(1,3-benzothiazol-2-yl)-4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanamide has a molecular weight of 408.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanamide is sourced from PubChem (CID 16884924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).