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

C22H18ClN3O3S — CID 16849144

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide
SMILESCOc1ccc(OC)c(C(=O)N(Cc2ccccn2)c2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C22H18ClN3O3S/c1-28-16-7-9-19(29-2)17(12-16)21(27)26(13-15-5-3-4-10-24-15)22-25-18-8-6-14(23)11-20(18)30-22/h3-12H,13H2,1-2H3
InChIKeyVKRKWMYQWPVCIY-UHFFFAOYSA-N
MW439.92 g/mol
LogP5.21
Rot. Bonds6

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

N-(6-chloro-1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 16849144) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide
PubChem CID16849144
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide
SMILESCOc1ccc(OC)c(C(=O)N(Cc2ccccn2)c2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C22H18ClN3O3S/c1-28-16-7-9-19(29-2)17(12-16)21(27)26(13-15-5-3-4-10-24-15)22-25-18-8-6-14(23)11-20(18)30-22/h3-12H,13H2,1-2H3
InChIKeyVKRKWMYQWPVCIY-UHFFFAOYSA-N
XLogP5.21
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dimethoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 16849186
5-chloro-2-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986531
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 18582079
N-(6-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 18582102
N-(6-chloro-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41055982
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 41320891
2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055700
5-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-2-ylmethyl)benzamide
CID 43986521
5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41055816
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 16823083
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 41055844
4-(dimethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 7595722

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide (CID 16849144) is N-(6-chloro-1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide is COc1ccc(OC)c(C(=O)N(Cc2ccccn2)c2nc3ccc(Cl)cc3s2)c1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is VKRKWMYQWPVCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-28-16-7-9-19(29-2)17(12-16)21(27)26(13-15-5-3-4-10-24-15)22-25-18-8-6-14(23)11-20(18)30-22/h3-12H,13H2,1-2H3.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 439.92 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 16849144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).