N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide

C21H15Cl2N3O2S — CID 40983556

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(COc1ccc(Cl)cc1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C21H15Cl2N3O2S/c22-15-6-8-16(9-7-15)28-13-19(27)26(12-14-3-2-10-24-11-14)21-25-20-17(23)4-1-5-18(20)29-21/h1-11H,12-13H2
InChIKeyOPGDAXGJJYLADK-UHFFFAOYSA-N
MW444.34 g/mol
LogP5.61
Rot. Bonds6

About N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide

N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 40983556) has the molecular formula C21H15Cl2N3O2S and a molecular weight of 444.34 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID40983556
Molecular FormulaC21H15Cl2N3O2S
Molecular Weight444.34 g/mol
Exact Mass443.03
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(COc1ccc(Cl)cc1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C21H15Cl2N3O2S/c22-15-6-8-16(9-7-15)28-13-19(27)26(12-14-3-2-10-24-11-14)21-25-20-17(23)4-1-5-18(20)29-21/h1-11H,12-13H2
InChIKeyOPGDAXGJJYLADK-UHFFFAOYSA-N
XLogP5.61
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.34
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966648
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 43966625
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966778
N-benzyl-2-(4-chlorophenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 41109919
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide
CID 41343917
N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318900
2-(4-chlorophenoxy)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 40983617
2,5-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983555
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966767
N-(4-methyl-1,3-benzothiazol-2-yl)-2-naphthalen-2-yloxy-N-(pyridin-3-ylmethyl)acetamide
CID 43967103
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966672
2,4-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983545

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide (CID 40983556) is N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide is O=C(COc1ccc(Cl)cc1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is OPGDAXGJJYLADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O2S/c22-15-6-8-16(9-7-15)28-13-19(27)26(12-14-3-2-10-24-11-14)21-25-20-17(23)4-1-5-18(20)29-21/h1-11H,12-13H2.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 444.34 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 40983556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).