N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide

C21H15F2N3OS2 — CID 41004689

IUPACN-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CSc1ccc(F)cc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H15F2N3OS2/c22-14-7-9-16(10-8-14)28-13-19(27)26(12-15-4-1-2-11-24-15)21-25-20-17(23)5-3-6-18(20)29-21/h1-11H,12-13H2
InChIKeyKCZBIWCAYRQKRR-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.30
Rot. Bonds6

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

N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 41004689) has the molecular formula C21H15F2N3OS2 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide
PubChem CID41004689
Molecular FormulaC21H15F2N3OS2
Molecular Weight427.50 g/mol
Exact Mass427.06
IUPAC NameN-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CSc1ccc(F)cc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H15F2N3OS2/c22-14-7-9-16(10-8-14)28-13-19(27)26(12-15-4-1-2-11-24-15)21-25-20-17(23)5-3-6-18(20)29-21/h1-11H,12-13H2
InChIKeyKCZBIWCAYRQKRR-UHFFFAOYSA-N
XLogP5.30
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 18576575
2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41004700
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 41004715
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 40697512
2-(4-fluorophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41004610
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41026388
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-2-carboxamide
CID 41055560
2-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41055667
2,4-difluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986390
4-(4-fluorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 16841758
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44931774
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 40699731

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide (CID 41004689) is N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide is O=C(CSc1ccc(F)cc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1.
What is the InChIKey of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is KCZBIWCAYRQKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3OS2/c22-14-7-9-16(10-8-14)28-13-19(27)26(12-15-4-1-2-11-24-15)21-25-20-17(23)5-3-6-18(20)29-21/h1-11H,12-13H2.
What are the key properties of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 427.50 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 41004689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).