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

C20H12Cl3N3OS — CID 40983545

IUPAC2,4-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(c1ccc(Cl)cc1Cl)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H12Cl3N3OS/c21-13-6-7-14(16(23)9-13)19(27)26(11-12-3-2-8-24-10-12)20-25-18-15(22)4-1-5-17(18)28-20/h1-10H,11H2
InChIKeyOIOSYFCHSUNVQP-UHFFFAOYSA-N
MW448.76 g/mol
LogP6.50
Rot. Bonds4

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

2,4-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40983545) has the molecular formula C20H12Cl3N3OS and a molecular weight of 448.76 g/mol. Its IUPAC name is 2,4-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID40983545
Molecular FormulaC20H12Cl3N3OS
Molecular Weight448.76 g/mol
Exact Mass446.98
IUPAC Name2,4-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(c1ccc(Cl)cc1Cl)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H12Cl3N3OS/c21-13-6-7-14(16(23)9-13)19(27)26(11-12-3-2-8-24-10-12)20-25-18-15(22)4-1-5-17(18)28-20/h1-10H,11H2
InChIKeyOIOSYFCHSUNVQP-UHFFFAOYSA-N
XLogP6.50
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.76
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983555
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 40983556
N-(4-chloro-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)imidazole-2-carboxamide
CID 43967505
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 40983592
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967313
5-bromo-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966965
N-benzyl-4-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)benzamide
CID 41109819
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 43966625
N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide
CID 18572551
N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318900
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
CID 43967504
5-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 43967001

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 2,4-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 40983545) is 2,4-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 2,4-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 2,4-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is O=C(c1ccc(Cl)cc1Cl)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of 2,4-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is OIOSYFCHSUNVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl3N3OS/c21-13-6-7-14(16(23)9-13)19(27)26(11-12-3-2-8-24-10-12)20-25-18-15(22)4-1-5-17(18)28-20/h1-10H,11H2.
What are the key properties of 2,4-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
2,4-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 448.76 g/mol, XLogP of 6.50, 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-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40983545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).