2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C22H17Cl2N3OS — CID 41055381

IUPAC2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCCc1cccc2sc(N(Cc3ccccn3)C(=O)c3cc(Cl)ccc3Cl)nc12
InChIInChI=1S/C22H17Cl2N3OS/c1-2-14-6-5-8-19-20(14)26-22(29-19)27(13-16-7-3-4-11-25-16)21(28)17-12-15(23)9-10-18(17)24/h3-12H,2,13H2,1H3
InChIKeySRJCDPHUHSTFDM-UHFFFAOYSA-N
MW442.37 g/mol
LogP6.41
Rot. Bonds5

About 2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41055381) has the molecular formula C22H17Cl2N3OS and a molecular weight of 442.37 g/mol. Its IUPAC name is 2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41055381
Molecular FormulaC22H17Cl2N3OS
Molecular Weight442.37 g/mol
Exact Mass441.05
IUPAC Name2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCCc1cccc2sc(N(Cc3ccccn3)C(=O)c3cc(Cl)ccc3Cl)nc12
InChIInChI=1S/C22H17Cl2N3OS/c1-2-14-6-5-8-19-20(14)26-22(29-19)27(13-16-7-3-4-11-25-16)21(28)17-12-15(23)9-10-18(17)24/h3-12H,2,13H2,1H3
InChIKeySRJCDPHUHSTFDM-UHFFFAOYSA-N
XLogP6.41
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.37
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2,5-dichloro-N-(pyridin-2-ylmethyl)benzamide
CID 41004764
2-(2,4-dichlorophenoxy)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41055389
5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40698059
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 40697587
5-bromo-2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986492
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1H-indole-3-carboxamide
CID 43987200
2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055700
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40519152
4-(dimethylamino)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519158
N-(4-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 43987198
4-tert-butyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055400
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide
CID 41055396

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41055381) is 2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCc1cccc2sc(N(Cc3ccccn3)C(=O)c3cc(Cl)ccc3Cl)nc12.
What is the InChIKey of 2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is SRJCDPHUHSTFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3OS/c1-2-14-6-5-8-19-20(14)26-22(29-19)27(13-16-7-3-4-11-25-16)21(28)17-12-15(23)9-10-18(17)24/h3-12H,2,13H2,1H3.
What are the key properties of 2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 442.37 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41055381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).