5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

C20H16BrN3O2S2 — CID 18572630

IUPAC5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCOc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(Br)s3)nc12
InChIInChI=1S/C20H16BrN3O2S2/c1-12-5-6-14(26-2)17-18(12)28-20(23-17)24(11-13-4-3-9-22-10-13)19(25)15-7-8-16(21)27-15/h3-10H,11H2,1-2H3
InChIKeyBBLQSQZSEIGENR-UHFFFAOYSA-N
MW474.41 g/mol
LogP5.68
Rot. Bonds5

About 5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (PubChem CID 18572630) has the molecular formula C20H16BrN3O2S2 and a molecular weight of 474.41 g/mol. Its IUPAC name is 5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
PubChem CID18572630
Molecular FormulaC20H16BrN3O2S2
Molecular Weight474.41 g/mol
Exact Mass472.99
IUPAC Name5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCOc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(Br)s3)nc12
InChIInChI=1S/C20H16BrN3O2S2/c1-12-5-6-14(26-2)17-18(12)28-20(23-17)24(11-13-4-3-9-22-10-13)19(25)15-7-8-16(21)27-15/h3-10H,11H2,1-2H3
InChIKeyBBLQSQZSEIGENR-UHFFFAOYSA-N
XLogP5.68
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.41
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40508358
3-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996025
5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18582207
3,5-dimethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996027
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 40508365
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40996072
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 43967888
2-(5-chlorothiophen-2-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41340941
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41362905
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319228
2-chloro-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43967868
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 16802787

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (CID 18572630) is 5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(Br)s3)nc12.
What is the InChIKey of 5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The InChIKey is BBLQSQZSEIGENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O2S2/c1-12-5-6-14(26-2)17-18(12)28-20(23-17)24(11-13-4-3-9-22-10-13)19(25)15-7-8-16(21)27-15/h3-10H,11H2,1-2H3.
What are the key properties of 5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide has a molecular weight of 474.41 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 18572630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).