2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C22H18BrN3OS — CID 40995860

IUPAC2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc(C)c2nc(N(Cc3cccnc3)C(=O)c3ccccc3Br)sc2c1
InChIInChI=1S/C22H18BrN3OS/c1-14-10-15(2)20-19(11-14)28-22(25-20)26(13-16-6-5-9-24-12-16)21(27)17-7-3-4-8-18(17)23/h3-12H,13H2,1-2H3
InChIKeyIQWUHHMHPAPNQA-UHFFFAOYSA-N
MW452.38 g/mol
LogP5.92
Rot. Bonds4

About 2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40995860) has the molecular formula C22H18BrN3OS and a molecular weight of 452.38 g/mol. Its IUPAC name is 2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID40995860
Molecular FormulaC22H18BrN3OS
Molecular Weight452.38 g/mol
Exact Mass451.04
IUPAC Name2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc(C)c2nc(N(Cc3cccnc3)C(=O)c3ccccc3Br)sc2c1
InChIInChI=1S/C22H18BrN3OS/c1-14-10-15(2)20-19(11-14)28-22(25-20)26(13-16-6-5-9-24-12-16)21(27)17-7-3-4-8-18(17)23/h3-12H,13H2,1-2H3
InChIKeyIQWUHHMHPAPNQA-UHFFFAOYSA-N
XLogP5.92
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 26842688
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluoro-N-(pyridin-3-ylmethyl)benzamide
CID 40508337
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 40508327
4-tert-butyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995908
5-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 43967001
3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40694363
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40995852
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319147
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 41319145
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-ethoxy-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide
CID 43967070
5-bromo-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966965
4-(benzenesulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 41319134

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 40995860) is 2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is Cc1cc(C)c2nc(N(Cc3cccnc3)C(=O)c3ccccc3Br)sc2c1.
What is the InChIKey of 2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is IQWUHHMHPAPNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3OS/c1-14-10-15(2)20-19(11-14)28-22(25-20)26(13-16-6-5-9-24-12-16)21(27)17-7-3-4-8-18(17)23/h3-12H,13H2,1-2H3.
What are the key properties of 2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 452.38 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40995860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).