2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C20H19FN4O3S — CID 52899291

IUPAC2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3nc4c(s3)CCCC4)n2)c(F)c1
InChIInChI=1S/C20H19FN4O3S/c1-28-12-6-7-13(14(21)10-12)15-8-9-19(27)25(24-15)11-18(26)23-20-22-16-4-2-3-5-17(16)29-20/h6-10H,2-5,11H2,1H3,(H,22,23,26)
InChIKeyAHAOPUFDFVASAU-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.03
Rot. Bonds5

About 2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 52899291) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID52899291
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3nc4c(s3)CCCC4)n2)c(F)c1
InChIInChI=1S/C20H19FN4O3S/c1-28-12-6-7-13(14(21)10-12)15-8-9-19(27)25(24-15)11-18(26)23-20-22-16-4-2-3-5-17(16)29-20/h6-10H,2-5,11H2,1H3,(H,22,23,26)
InChIKeyAHAOPUFDFVASAU-UHFFFAOYSA-N
XLogP3.03
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 46183947
4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
CID 2478586
2-(4-methoxyphenyl)-N-[5-(6-oxo-1-propan-2-ylpyridazin-3-yl)-4-phenyl-1,3-thiazol-2-yl]acetamide
CID 44215711
4-(3-(4-methoxyphenyl)-6-oxopyridazin-1(6H)-yl)-N-(4-methylthiazol-2-yl)butanamide
CID 16885079
4-(3-(4-ethoxyphenyl)-6-oxopyridazin-1(6H)-yl)-N-(4-methylthiazol-2-yl)butanamide
CID 16885544
2-(1,3-Benzothiazol-2-yl)-4-[(4-methoxyphenyl)methylamino]-6-(trifluoromethyl)pyridazin-3-one
CID 3827041
(E)-3-[4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7948467
3-fluoro-N-[2-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 8122530
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylideneamino]propanamide
CID 8424015
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylideneamino]propanamide
CID 8424016
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]acetamide
CID 9030871
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide
CID 9031377

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 52899291) is 2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is COc1ccc(-c2ccc(=O)n(CC(=O)Nc3nc4c(s3)CCCC4)n2)c(F)c1.
What is the InChIKey of 2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is AHAOPUFDFVASAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-28-12-6-7-13(14(21)10-12)15-8-9-19(27)25(24-15)11-18(26)23-20-22-16-4-2-3-5-17(16)29-20/h6-10H,2-5,11H2,1H3,(H,22,23,26).
What are the key properties of 2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 414.46 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 52899291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).