N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide

C21H13BrN4OS2 — CID 40983232

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(c1ccc2ncsc2c1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C21H13BrN4OS2/c22-15-4-6-17-19(9-15)29-21(25-17)26(11-13-2-1-7-23-10-13)20(27)14-3-5-16-18(8-14)28-12-24-16/h1-10,12H,11H2
InChIKeyIATJWMPXYDXCQU-UHFFFAOYSA-N
MW481.40 g/mol
LogP5.91
Rot. Bonds4

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 40983232) has the molecular formula C21H13BrN4OS2 and a molecular weight of 481.40 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
PubChem CID40983232
Molecular FormulaC21H13BrN4OS2
Molecular Weight481.40 g/mol
Exact Mass479.97
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(c1ccc2ncsc2c1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C21H13BrN4OS2/c22-15-4-6-17-19(9-15)29-21(25-17)26(11-13-2-1-7-23-10-13)20(27)14-3-5-16-18(8-14)28-12-24-16/h1-10,12H,11H2
InChIKeyIATJWMPXYDXCQU-UHFFFAOYSA-N
XLogP5.91
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.40
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 40983295
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 40983592
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 43967045
3-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983052
N-(6-bromo-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)imidazole-2-carboxamide
CID 43967721
N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43965973
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide
CID 43965962
3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40508102
N-(6-bromo-1,3-benzothiazol-2-yl)-2-naphthalen-2-yloxy-N-(pyridin-3-ylmethyl)acetamide
CID 43967114
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 43967725
N-(6-bromo-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)naphthalene-2-carboxamide
CID 40983231
N-(6-bromo-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide
CID 16821576

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide (CID 40983232) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide is O=C(c1ccc2ncsc2c1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is IATJWMPXYDXCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN4OS2/c22-15-4-6-17-19(9-15)29-21(25-17)26(11-13-2-1-7-23-10-13)20(27)14-3-5-16-18(8-14)28-12-24-16/h1-10,12H,11H2.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 481.40 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 40983232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).