3-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C20H13BrFN3OS — CID 40983052

IUPAC3-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(c1cccc(Br)c1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C20H13BrFN3OS/c21-15-5-1-4-14(9-15)19(26)25(12-13-3-2-8-23-11-13)20-24-17-7-6-16(22)10-18(17)27-20/h1-11H,12H2
InChIKeyRVJNVNKCEOXGGG-UHFFFAOYSA-N
MW442.31 g/mol
LogP5.44
Rot. Bonds4

About 3-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

3-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40983052) has the molecular formula C20H13BrFN3OS and a molecular weight of 442.31 g/mol. Its IUPAC name is 3-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID40983052
Molecular FormulaC20H13BrFN3OS
Molecular Weight442.31 g/mol
Exact Mass440.99
IUPAC Name3-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(c1cccc(Br)c1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C20H13BrFN3OS/c21-15-5-1-4-14(9-15)19(26)25(12-13-3-2-8-23-11-13)20-24-17-7-6-16(22)10-18(17)27-20/h1-11H,12H2
InChIKeyRVJNVNKCEOXGGG-UHFFFAOYSA-N
XLogP5.44
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.31
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-difluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966883
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 43967045
4-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983059
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 40983232
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide
CID 40983101
3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40508102
4-(dipropylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983063
N-(1,3-benzothiazol-2-yl)-N-benzyl-3-bromobenzamide
CID 41109489
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 162380230
methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate
CID 43967364
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)thiadiazole-5-carboxamide
CID 43967680
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)naphthalene-2-carboxamide
CID 40983108

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 3-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 40983052) is 3-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is O=C(c1cccc(Br)c1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1.
What is the InChIKey of 3-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is RVJNVNKCEOXGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrFN3OS/c21-15-5-1-4-14(9-15)19(26)25(12-13-3-2-8-23-11-13)20-24-17-7-6-16(22)10-18(17)27-20/h1-11H,12H2.
What are the key properties of 3-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
3-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 442.31 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40983052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).