5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

C19H14BrN3O2S2 — CID 41055816

IUPAC5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
SMILESCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccc(Br)s3)sc2c1
InChIInChI=1S/C19H14BrN3O2S2/c1-25-13-5-6-14-16(10-13)27-19(22-14)23(11-12-4-2-3-9-21-12)18(24)15-7-8-17(20)26-15/h2-10H,11H2,1H3
InChIKeyBAFDJDACSXILLE-UHFFFAOYSA-N
MW460.38 g/mol
LogP5.37
Rot. Bonds5

About 5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 41055816) has the molecular formula C19H14BrN3O2S2 and a molecular weight of 460.38 g/mol. Its IUPAC name is 5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
PubChem CID41055816
Molecular FormulaC19H14BrN3O2S2
Molecular Weight460.38 g/mol
Exact Mass458.97
IUPAC Name5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
SMILESCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccc(Br)s3)sc2c1
InChIInChI=1S/C19H14BrN3O2S2/c1-25-13-5-6-14-16(10-13)27-19(22-14)23(11-12-4-2-3-9-21-12)18(24)15-7-8-17(20)26-15/h2-10H,11H2,1H3
InChIKeyBAFDJDACSXILLE-UHFFFAOYSA-N
XLogP5.37
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.38
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 18582079
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
N-(6-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 18582102
N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18582051
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 41047186
N-(6-chloro-1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 16849144
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 71962500
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 43986691
5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18582207
2,5-dimethoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 16849186
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 43987058

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (CID 41055816) is 5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is COc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccc(Br)s3)sc2c1.
What is the InChIKey of 5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is BAFDJDACSXILLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O2S2/c1-25-13-5-6-14-16(10-13)27-19(22-14)23(11-12-4-2-3-9-21-12)18(24)15-7-8-17(20)26-15/h2-10H,11H2,1H3.
What are the key properties of 5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 460.38 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 41055816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).