5-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide

C20H14BrN3OS — CID 2111789

IUPAC5-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4cncc(Br)c4)cc3)sc2c1
InChIInChI=1S/C20H14BrN3OS/c1-12-2-7-17-18(8-12)26-20(24-17)13-3-5-16(6-4-13)23-19(25)14-9-15(21)11-22-10-14/h2-11H,1H3,(H,23,25)
InChIKeyTVLDSSUWPNGNEA-UHFFFAOYSA-N
MW424.32 g/mol
LogP5.68
Rot. Bonds3

About 5-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide

5-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide (PubChem CID 2111789) has the molecular formula C20H14BrN3OS and a molecular weight of 424.32 g/mol. Its IUPAC name is 5-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide
PubChem CID2111789
Molecular FormulaC20H14BrN3OS
Molecular Weight424.32 g/mol
Exact Mass423.00
IUPAC Name5-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4cncc(Br)c4)cc3)sc2c1
InChIInChI=1S/C20H14BrN3OS/c1-12-2-7-17-18(8-12)26-20(24-17)13-3-5-16(6-4-13)23-19(25)14-9-15(21)11-22-10-14/h2-11H,1H3,(H,23,25)
InChIKeyTVLDSSUWPNGNEA-UHFFFAOYSA-N
XLogP5.68
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.32
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pyridine-3-carboxamide
CID 1346434
2-N,5-N-bis[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-2,5-dicarboxamide
CID 4071461
4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 58341983
4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1126404
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
4-(butanoylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 2952764
6-(18F)fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide
CID 58342198
3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 91217889
3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279287
5-bromo-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-3-carboxamide
CID 121024443
3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide
CID 154464144
3-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-propoxybenzamide
CID 17342737

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide (CID 2111789) is 5-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide is Cc1ccc2nc(-c3ccc(NC(=O)c4cncc(Br)c4)cc3)sc2c1.
What is the InChIKey of 5-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide?
The InChIKey is TVLDSSUWPNGNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3OS/c1-12-2-7-17-18(8-12)26-20(24-17)13-3-5-16(6-4-13)23-19(25)14-9-15(21)11-22-10-14/h2-11H,1H3,(H,23,25).
What are the key properties of 5-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide?
5-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide has a molecular weight of 424.32 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 2111789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).