6-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide;2-bromopyridine;carbon dioxide;4-(6-methyl-1,3-benzothiazol-2-yl)aniline

C40H30Br2N6O3S2 — CID 161138153

IUPAC6-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide;2-bromopyridine;carbon dioxide;4-(6-methyl-1,3-benzothiazol-2-yl)aniline
SMILESBrc1ccccn1.Cc1ccc2nc(-c3ccc(N)cc3)sc2c1.Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(Br)nc4)cc3)sc2c1.O=C=O
InChIInChI=1S/C20H14BrN3OS.C14H12N2S.C5H4BrN.CO2/c1-12-2-8-16-17(10-12)26-20(24-16)13-3-6-15(7-4-13)23-19(25)14-5-9-18(21)22-11-14;1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10;6-5-3-1-2-4-7-5;2-1-3/h2-11H,1H3,(H,23,25);2-8H,15H2,1H3;1-4H;
InChIKeyUNBMIIZZAMUUCX-UHFFFAOYSA-N
MW866.66 g/mol
LogP10.80
Rot. Bonds4

About 6-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide;2-bromopyridine;carbon dioxide;4-(6-methyl-1,3-benzothiazol-2-yl)aniline

6-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide;2-bromopyridine;carbon dioxide;4-(6-methyl-1,3-benzothiazol-2-yl)aniline (PubChem CID 161138153) has the molecular formula C40H30Br2N6O3S2 and a molecular weight of 866.66 g/mol. Its IUPAC name is 6-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide;2-bromopyridine;carbon dioxide;4-(6-methyl-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name6-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide;2-bromopyridine;carbon dioxide;4-(6-methyl-1,3-benzothiazol-2-yl)aniline
PubChem CID161138153
Molecular FormulaC40H30Br2N6O3S2
Molecular Weight866.66 g/mol
Exact Mass864.02
IUPAC Name6-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide;2-bromopyridine;carbon dioxide;4-(6-methyl-1,3-benzothiazol-2-yl)aniline
SMILESBrc1ccccn1.Cc1ccc2nc(-c3ccc(N)cc3)sc2c1.Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(Br)nc4)cc3)sc2c1.O=C=O
InChIInChI=1S/C20H14BrN3OS.C14H12N2S.C5H4BrN.CO2/c1-12-2-8-16-17(10-12)26-20(24-16)13-3-6-15(7-4-13)23-19(25)14-5-9-18(21)22-11-14;1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10;6-5-3-1-2-4-7-5;2-1-3/h2-11H,1H3,(H,23,25);2-8H,15H2,1H3;1-4H;
InChIKeyUNBMIIZZAMUUCX-UHFFFAOYSA-N
XLogP10.80
TPSA140.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.66
LogP ≤ 510.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 58341983
2-N,5-N-bis[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-2,5-dicarboxamide
CID 4071461
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
5-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide
CID 2111789
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-pyridin-2-yloxybenzamide
CID 90596630
4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1126404
3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide
CID 154464144
N'-(2-aminobenzoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108529403
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 780722
4-(butanoylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 2952764

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide;2-bromopyridine;carbon dioxide;4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 6-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide;2-bromopyridine;carbon dioxide;4-(6-methyl-1,3-benzothiazol-2-yl)aniline (CID 161138153) is 6-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide;2-bromopyridine;carbon dioxide;4-(6-methyl-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 6-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide;2-bromopyridine;carbon dioxide;4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 6-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide;2-bromopyridine;carbon dioxide;4-(6-methyl-1,3-benzothiazol-2-yl)aniline is Brc1ccccn1.Cc1ccc2nc(-c3ccc(N)cc3)sc2c1.Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(Br)nc4)cc3)sc2c1.O=C=O.
What is the InChIKey of 6-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide;2-bromopyridine;carbon dioxide;4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
The InChIKey is UNBMIIZZAMUUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3OS.C14H12N2S.C5H4BrN.CO2/c1-12-2-8-16-17(10-12)26-20(24-16)13-3-6-15(7-4-13)23-19(25)14-5-9-18(21)22-11-14;1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10;6-5-3-1-2-4-7-5;2-1-3/h2-11H,1H3,(H,23,25);2-8H,15H2,1H3;1-4H;.
What are the key properties of 6-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide;2-bromopyridine;carbon dioxide;4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
6-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide;2-bromopyridine;carbon dioxide;4-(6-methyl-1,3-benzothiazol-2-yl)aniline has a molecular weight of 866.66 g/mol, XLogP of 10.80, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide;2-bromopyridine;carbon dioxide;4-(6-methyl-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 161138153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).