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

C22H17Cl2N3OS — CID 41056254

IUPAC2,4-dichloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1cc(C)c2nc(N(Cc3ccccn3)C(=O)c3ccc(Cl)cc3Cl)sc2c1
InChIInChI=1S/C22H17Cl2N3OS/c1-13-9-14(2)20-19(10-13)29-22(26-20)27(12-16-5-3-4-8-25-16)21(28)17-7-6-15(23)11-18(17)24/h3-11H,12H2,1-2H3
InChIKeyYZDIDBFFVUMKRK-UHFFFAOYSA-N
MW442.37 g/mol
LogP6.46
Rot. Bonds4

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

2,4-dichloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41056254) has the molecular formula C22H17Cl2N3OS and a molecular weight of 442.37 g/mol. Its IUPAC name is 2,4-dichloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41056254
Molecular FormulaC22H17Cl2N3OS
Molecular Weight442.37 g/mol
Exact Mass441.05
IUPAC Name2,4-dichloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1cc(C)c2nc(N(Cc3ccccn3)C(=O)c3ccc(Cl)cc3Cl)sc2c1
InChIInChI=1S/C22H17Cl2N3OS/c1-13-9-14(2)20-19(10-13)29-22(26-20)27(12-16-5-3-4-8-25-16)21(28)17-7-6-15(23)11-18(17)24/h3-11H,12H2,1-2H3
InChIKeyYZDIDBFFVUMKRK-UHFFFAOYSA-N
XLogP6.46
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.37
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41319323
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 40519367
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 41056303
3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988430
2-(5-chlorothiophen-2-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41340846
2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055700
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41319321
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 40697594
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41127161
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide
CID 40519370
2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055381
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 16823090

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 2,4-dichloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41056254) is 2,4-dichloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 2,4-dichloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 2,4-dichloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is Cc1cc(C)c2nc(N(Cc3ccccn3)C(=O)c3ccc(Cl)cc3Cl)sc2c1.
What is the InChIKey of 2,4-dichloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is YZDIDBFFVUMKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3OS/c1-13-9-14(2)20-19(10-13)29-22(26-20)27(12-16-5-3-4-8-25-16)21(28)17-7-6-15(23)11-18(17)24/h3-11H,12H2,1-2H3.
What are the key properties of 2,4-dichloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
2,4-dichloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 442.37 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41056254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).