2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylacetamide

C23H23FN4OS2 — CID 55967556

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylacetamide
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)CSCc1nc2ccccc2s1
InChIInChI=1S/C23H23FN4OS2/c1-28(23(29)15-30-14-22-25-19-6-2-3-7-21(19)31-22)12-4-5-18-13-20(27-26-18)16-8-10-17(24)11-9-16/h2-3,6-11,13H,4-5,12,14-15H2,1H3,(H,26,27)
InChIKeyOGOBLAUNLOZDJP-UHFFFAOYSA-N
MW454.60 g/mol
LogP5.15
Rot. Bonds9

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylacetamide

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylacetamide (PubChem CID 55967556) has the molecular formula C23H23FN4OS2 and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylacetamide
PubChem CID55967556
Molecular FormulaC23H23FN4OS2
Molecular Weight454.60 g/mol
Exact Mass454.13
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylacetamide
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)CSCc1nc2ccccc2s1
InChIInChI=1S/C23H23FN4OS2/c1-28(23(29)15-30-14-22-25-19-6-2-3-7-21(19)31-22)12-4-5-18-13-20(27-26-18)16-8-10-17(24)11-9-16/h2-3,6-11,13H,4-5,12,14-15H2,1H3,(H,26,27)
InChIKeyOGOBLAUNLOZDJP-UHFFFAOYSA-N
XLogP5.15
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylacetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylacetamide (CID 55967556) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylacetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylacetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylacetamide is CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)CSCc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylacetamide?
The InChIKey is OGOBLAUNLOZDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS2/c1-28(23(29)15-30-14-22-25-19-6-2-3-7-21(19)31-22)12-4-5-18-13-20(27-26-18)16-8-10-17(24)11-9-16/h2-3,6-11,13H,4-5,12,14-15H2,1H3,(H,26,27).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylacetamide?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylacetamide has a molecular weight of 454.60 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylacetamide is sourced from PubChem (CID 55967556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).