N-(1,3-benzothiazol-2-yl)-4-bromo-N-(pyridin-2-ylmethyl)benzamide

C20H14BrN3OS — CID 41004756

IUPACN-(1,3-benzothiazol-2-yl)-4-bromo-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(c1ccc(Br)cc1)N(Cc1ccccn1)c1nc2ccccc2s1
InChIInChI=1S/C20H14BrN3OS/c21-15-10-8-14(9-11-15)19(25)24(13-16-5-3-4-12-22-16)20-23-17-6-1-2-7-18(17)26-20/h1-12H,13H2
InChIKeyIABXVCPTUBEPCT-UHFFFAOYSA-N
MW424.32 g/mol
LogP5.30
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-4-bromo-N-(pyridin-2-ylmethyl)benzamide

N-(1,3-benzothiazol-2-yl)-4-bromo-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41004756) has the molecular formula C20H14BrN3OS and a molecular weight of 424.32 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-bromo-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-bromo-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41004756
Molecular FormulaC20H14BrN3OS
Molecular Weight424.32 g/mol
Exact Mass423.00
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-bromo-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(c1ccc(Br)cc1)N(Cc1ccccn1)c1nc2ccccc2s1
InChIInChI=1S/C20H14BrN3OS/c21-15-10-8-14(9-11-15)19(25)24(13-16-5-3-4-12-22-16)20-23-17-6-1-2-7-18(17)26-20/h1-12H,13H2
InChIKeyIABXVCPTUBEPCT-UHFFFAOYSA-N
XLogP5.30
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.32
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055745
N-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)quinoxaline-6-carboxamide
CID 43986955
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 41056101
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 43986023
N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 41149119
N-(1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-2-ylmethyl)benzamide
CID 18576650
N-(1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide
CID 41004761
4-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41117463
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519225
N-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrazine-2-carboxamide
CID 43986969
N-(1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 40512387
N-(1,3-benzothiazol-2-yl)-2,5-dichloro-N-(pyridin-2-ylmethyl)thiophene-3-carboxamide
CID 43985949

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-bromo-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-bromo-N-(pyridin-2-ylmethyl)benzamide (CID 41004756) is N-(1,3-benzothiazol-2-yl)-4-bromo-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-bromo-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-bromo-N-(pyridin-2-ylmethyl)benzamide is O=C(c1ccc(Br)cc1)N(Cc1ccccn1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-bromo-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is IABXVCPTUBEPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3OS/c21-15-10-8-14(9-11-15)19(25)24(13-16-5-3-4-12-22-16)20-23-17-6-1-2-7-18(17)26-20/h1-12H,13H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-bromo-N-(pyridin-2-ylmethyl)benzamide?
N-(1,3-benzothiazol-2-yl)-4-bromo-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 424.32 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-bromo-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41004756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).