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

C21H16FN3OS2 — CID 18576575

IUPACN-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CSc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H16FN3OS2/c22-17-10-6-11-18-20(17)24-21(28-18)25(13-15-7-4-5-12-23-15)19(26)14-27-16-8-2-1-3-9-16/h1-12H,13-14H2
InChIKeyLTHVEUDLEUHERV-UHFFFAOYSA-N
MW409.51 g/mol
LogP5.16
Rot. Bonds6

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

N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 18576575) has the molecular formula C21H16FN3OS2 and a molecular weight of 409.51 g/mol. Its IUPAC name is N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
PubChem CID18576575
Molecular FormulaC21H16FN3OS2
Molecular Weight409.51 g/mol
Exact Mass409.07
IUPAC NameN-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CSc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H16FN3OS2/c22-17-10-6-11-18-20(17)24-21(28-18)25(13-15-7-4-5-12-23-15)19(26)14-27-16-8-2-1-3-9-16/h1-12H,13-14H2
InChIKeyLTHVEUDLEUHERV-UHFFFAOYSA-N
XLogP5.16
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 41004689
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 40697512
2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41004700
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-2-carboxamide
CID 41055560
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 18576576
N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 40519143
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 40699731
2-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987322
3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
CID 7577141
N-(4-chloro-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-2-ylmethyl)butanamide
CID 41086010
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclobutanecarboxamide
CID 43987334
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 41004715

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide (CID 18576575) is N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide is O=C(CSc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1.
What is the InChIKey of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is LTHVEUDLEUHERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3OS2/c22-17-10-6-11-18-20(17)24-21(28-18)25(13-15-7-4-5-12-23-15)19(26)14-27-16-8-2-1-3-9-16/h1-12H,13-14H2.
What are the key properties of N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide?
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 409.51 g/mol, XLogP of 5.16, 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-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 18576575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).