2-(4-fluorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]acetamide

C20H17FN4O2S — CID 27378418

IUPAC2-(4-fluorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]acetamide
SMILESCOc1ccc2nc(-n3nc(C)cc3NC(=O)Cc3ccc(F)cc3)sc2c1
InChIInChI=1S/C20H17FN4O2S/c1-12-9-18(23-19(26)10-13-3-5-14(21)6-4-13)25(24-12)20-22-16-8-7-15(27-2)11-17(16)28-20/h3-9,11H,10H2,1-2H3,(H,23,26)
InChIKeyCUDRONORIFRWMX-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.12
Rot. Bonds5

About 2-(4-fluorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]acetamide

2-(4-fluorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]acetamide (PubChem CID 27378418) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]acetamide
PubChem CID27378418
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Name2-(4-fluorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]acetamide
SMILESCOc1ccc2nc(-n3nc(C)cc3NC(=O)Cc3ccc(F)cc3)sc2c1
InChIInChI=1S/C20H17FN4O2S/c1-12-9-18(23-19(26)10-13-3-5-14(21)6-4-13)25(24-12)20-22-16-8-7-15(27-2)11-17(16)28-20/h3-9,11H,10H2,1-2H3,(H,23,26)
InChIKeyCUDRONORIFRWMX-UHFFFAOYSA-N
XLogP4.12
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]acetamide (CID 27378418) is 2-(4-fluorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]acetamide is COc1ccc2nc(-n3nc(C)cc3NC(=O)Cc3ccc(F)cc3)sc2c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]acetamide?
The InChIKey is CUDRONORIFRWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-12-9-18(23-19(26)10-13-3-5-14(21)6-4-13)25(24-12)20-22-16-8-7-15(27-2)11-17(16)28-20/h3-9,11H,10H2,1-2H3,(H,23,26).
What are the key properties of 2-(4-fluorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]acetamide?
2-(4-fluorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]acetamide has a molecular weight of 396.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 27378418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).