2-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide

C22H18FN3O2S — CID 16824076

IUPAC2-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc2sc(N(Cc3cccnc3)C(=O)Cc3ccc(F)cc3)nc2c1
InChIInChI=1S/C22H18FN3O2S/c1-28-18-8-9-20-19(12-18)25-22(29-20)26(14-16-3-2-10-24-13-16)21(27)11-15-4-6-17(23)7-5-15/h2-10,12-13H,11,14H2,1H3
InChIKeySAXHYFASUGZYKV-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.61
Rot. Bonds6

About 2-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide

2-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 16824076) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID16824076
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name2-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc2sc(N(Cc3cccnc3)C(=O)Cc3ccc(F)cc3)nc2c1
InChIInChI=1S/C22H18FN3O2S/c1-28-18-8-9-20-19(12-18)25-22(29-20)26(14-16-3-2-10-24-13-16)21(27)11-15-4-6-17(23)7-5-15/h2-10,12-13H,11,14H2,1H3
InChIKeySAXHYFASUGZYKV-UHFFFAOYSA-N
XLogP4.61
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 16824076) is 2-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide is COc1ccc2sc(N(Cc3cccnc3)C(=O)Cc3ccc(F)cc3)nc2c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is SAXHYFASUGZYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-28-18-8-9-20-19(12-18)25-22(29-20)26(14-16-3-2-10-24-13-16)21(27)11-15-4-6-17(23)7-5-15/h2-10,12-13H,11,14H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?
2-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 407.47 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 16824076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).