N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-2-carboxamide

C21H13FN4OS2 — CID 41055560

IUPACN-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-2-carboxamide
SMILESO=C(c1nc2ccccc2s1)N(Cc1ccccn1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H13FN4OS2/c22-14-7-5-10-17-18(14)25-21(29-17)26(12-13-6-3-4-11-23-13)20(27)19-24-15-8-1-2-9-16(15)28-19/h1-11H,12H2
InChIKeyLXFSIJLJMAVXLI-UHFFFAOYSA-N
MW420.49 g/mol
LogP5.29
Rot. Bonds4

About N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-2-carboxamide

N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-2-carboxamide (PubChem CID 41055560) has the molecular formula C21H13FN4OS2 and a molecular weight of 420.49 g/mol. Its IUPAC name is N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-2-carboxamide
PubChem CID41055560
Molecular FormulaC21H13FN4OS2
Molecular Weight420.49 g/mol
Exact Mass420.05
IUPAC NameN-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-2-carboxamide
SMILESO=C(c1nc2ccccc2s1)N(Cc1ccccn1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H13FN4OS2/c22-14-7-5-10-17-18(14)25-21(29-17)26(12-13-6-3-4-11-23-13)20(27)19-24-15-8-1-2-9-16(15)28-19/h1-11H,12H2
InChIKeyLXFSIJLJMAVXLI-UHFFFAOYSA-N
XLogP5.29
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-difluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986390
5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18582036
3,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987335
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 40699731
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 41004689
N-(4-fluoro-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 40519204
3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41047454
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41055601
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclobutanecarboxamide
CID 43987334
N-(1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-2-ylmethyl)benzamide
CID 18576650
N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 18582045

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-2-carboxamide (CID 41055560) is N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-2-carboxamide is O=C(c1nc2ccccc2s1)N(Cc1ccccn1)c1nc2c(F)cccc2s1.
What is the InChIKey of N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-2-carboxamide?
The InChIKey is LXFSIJLJMAVXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN4OS2/c22-14-7-5-10-17-18(14)25-21(29-17)26(12-13-6-3-4-11-23-13)20(27)19-24-15-8-1-2-9-16(15)28-19/h1-11H,12H2.
What are the key properties of N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-2-carboxamide?
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 41055560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).