4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C22H18ClN3OS — CID 40699793

IUPAC4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1cc2nc(N(Cc3ccccn3)C(=O)c3ccc(Cl)cc3)sc2cc1C
InChIInChI=1S/C22H18ClN3OS/c1-14-11-19-20(12-15(14)2)28-22(25-19)26(13-18-5-3-4-10-24-18)21(27)16-6-8-17(23)9-7-16/h3-12H,13H2,1-2H3
InChIKeyHKAVGUAEWNXHBN-UHFFFAOYSA-N
MW407.93 g/mol
LogP5.81
Rot. Bonds4

About 4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 40699793) has the molecular formula C22H18ClN3OS and a molecular weight of 407.93 g/mol. Its IUPAC name is 4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID40699793
Molecular FormulaC22H18ClN3OS
Molecular Weight407.93 g/mol
Exact Mass407.09
IUPAC Name4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1cc2nc(N(Cc3ccccn3)C(=O)c3ccc(Cl)cc3)sc2cc1C
InChIInChI=1S/C22H18ClN3OS/c1-14-11-19-20(12-15(14)2)28-22(25-19)26(13-18-5-3-4-10-24-18)21(27)16-6-8-17(23)9-7-16/h3-12H,13H2,1-2H3
InChIKeyHKAVGUAEWNXHBN-UHFFFAOYSA-N
XLogP5.81
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.93
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519228
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 40519458
4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41319323
2-(4-chlorophenoxy)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41117564
2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41117542
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
CID 40519463
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519225
4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988318
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide
CID 18582243
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 40519464
3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988430
2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055700

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 40699793) is 4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is Cc1cc2nc(N(Cc3ccccn3)C(=O)c3ccc(Cl)cc3)sc2cc1C.
What is the InChIKey of 4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is HKAVGUAEWNXHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3OS/c1-14-11-19-20(12-15(14)2)28-22(25-19)26(13-18-5-3-4-10-24-18)21(27)16-6-8-17(23)9-7-16/h3-12H,13H2,1-2H3.
What are the key properties of 4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 407.93 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 40699793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).