N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-isocyanobenzamide;N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-morpholin-4-ylpropanamide;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine

C77H59F3N12O3S3 — CID 160872096

IUPACN-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-isocyanobenzamide;N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-morpholin-4-ylpropanamide;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine
SMILESCc1cc(-c2ncc(NC(=O)CCN3CCOCC3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(-c2ncc(Nc3ccncc3)cc2-c2ccc3ncsc3c2)ccc1F.[C-]#[N+]c1ccc(C(=O)Nc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)cc1
InChIInChI=1S/C27H17FN4OS.C26H25FN4O2S.C24H17FN4S/c1-16-11-19(5-9-23(16)28)26-22(18-6-10-24-25(12-18)34-15-31-24)13-21(14-30-26)32-27(33)17-3-7-20(29-2)8-4-17;1-17-12-19(2-4-22(17)27)26-21(18-3-5-23-24(13-18)34-16-29-23)14-20(15-28-26)30-25(32)6-7-31-8-10-33-11-9-31;1-15-10-17(2-4-21(15)25)24-20(16-3-5-22-23(11-16)30-14-28-22)12-19(13-27-24)29-18-6-8-26-9-7-18/h3-15H,1H3,(H,32,33);2-5,12-16H,6-11H2,1H3,(H,30,32);2-14H,1H3,(H,26,29)
InChIKeySLWSKVTXVUKZFH-UHFFFAOYSA-N
MW1353.59 g/mol
LogP19.02
Rot. Bonds14

About N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-isocyanobenzamide;N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-morpholin-4-ylpropanamide;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine

N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-isocyanobenzamide;N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-morpholin-4-ylpropanamide;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine (PubChem CID 160872096) has the molecular formula C77H59F3N12O3S3 and a molecular weight of 1353.59 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-isocyanobenzamide;N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-morpholin-4-ylpropanamide;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-isocyanobenzamide;N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-morpholin-4-ylpropanamide;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine
PubChem CID160872096
Molecular FormulaC77H59F3N12O3S3
Molecular Weight1353.59 g/mol
Exact Mass1352.39
IUPAC NameN-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-isocyanobenzamide;N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-morpholin-4-ylpropanamide;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine
SMILESCc1cc(-c2ncc(NC(=O)CCN3CCOCC3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(-c2ncc(Nc3ccncc3)cc2-c2ccc3ncsc3c2)ccc1F.[C-]#[N+]c1ccc(C(=O)Nc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)cc1
InChIInChI=1S/C27H17FN4OS.C26H25FN4O2S.C24H17FN4S/c1-16-11-19(5-9-23(16)28)26-22(18-6-10-24-25(12-18)34-15-31-24)13-21(14-30-26)32-27(33)17-3-7-20(29-2)8-4-17;1-17-12-19(2-4-22(17)27)26-21(18-3-5-23-24(13-18)34-16-29-23)14-20(15-28-26)30-25(32)6-7-31-8-10-33-11-9-31;1-15-10-17(2-4-21(15)25)24-20(16-3-5-22-23(11-16)30-14-28-22)12-19(13-27-24)29-18-6-8-26-9-7-18/h3-15H,1H3,(H,32,33);2-5,12-16H,6-11H2,1H3,(H,30,32);2-14H,1H3,(H,26,29)
InChIKeySLWSKVTXVUKZFH-UHFFFAOYSA-N
XLogP19.02
TPSA177.29 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001353.59
LogP ≤ 519.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-isocyanobenzamide;N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-morpholin-4-ylpropanamide;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-isocyanobenzamide;N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-morpholin-4-ylpropanamide;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine?
The IUPAC name of N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-isocyanobenzamide;N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-morpholin-4-ylpropanamide;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine (CID 160872096) is N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-isocyanobenzamide;N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-morpholin-4-ylpropanamide;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine.
What is the SMILES notation for N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-isocyanobenzamide;N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-morpholin-4-ylpropanamide;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine?
The canonical SMILES for N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-isocyanobenzamide;N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-morpholin-4-ylpropanamide;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine is Cc1cc(-c2ncc(NC(=O)CCN3CCOCC3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(-c2ncc(Nc3ccncc3)cc2-c2ccc3ncsc3c2)ccc1F.[C-]#[N+]c1ccc(C(=O)Nc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)cc1.
What is the InChIKey of N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-isocyanobenzamide;N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-morpholin-4-ylpropanamide;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine?
The InChIKey is SLWSKVTXVUKZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17FN4OS.C26H25FN4O2S.C24H17FN4S/c1-16-11-19(5-9-23(16)28)26-22(18-6-10-24-25(12-18)34-15-31-24)13-21(14-30-26)32-27(33)17-3-7-20(29-2)8-4-17;1-17-12-19(2-4-22(17)27)26-21(18-3-5-23-24(13-18)34-16-29-23)14-20(15-28-26)30-25(32)6-7-31-8-10-33-11-9-31;1-15-10-17(2-4-21(15)25)24-20(16-3-5-22-23(11-16)30-14-28-22)12-19(13-27-24)29-18-6-8-26-9-7-18/h3-15H,1H3,(H,32,33);2-5,12-16H,6-11H2,1H3,(H,30,32);2-14H,1H3,(H,26,29).
What are the key properties of N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-isocyanobenzamide;N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-morpholin-4-ylpropanamide;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine?
N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-isocyanobenzamide;N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-morpholin-4-ylpropanamide;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine has a molecular weight of 1353.59 g/mol, XLogP of 19.02, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-isocyanobenzamide;N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-morpholin-4-ylpropanamide;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-pyridin-4-ylpyridin-3-amine is sourced from PubChem (CID 160872096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).