N-[5-(4-chlorophenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(5-cyano-2-methoxyphenyl)-6-isocyanopyridine-3-carboxamide

C27H15ClN6O2S — CID 176607434

IUPACN-[5-(4-chlorophenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(5-cyano-2-methoxyphenyl)-6-isocyanopyridine-3-carboxamide
SMILES[C-]#[N+]c1ccc(C(=O)Nc2nc3ccc(-c4ccc(Cl)cc4)nc3s2)c(-c2cc(C#N)ccc2OC)n1
InChIInChI=1S/C27H15ClN6O2S/c1-30-23-12-8-18(24(33-23)19-13-15(14-29)3-11-22(19)36-2)25(35)34-27-32-21-10-9-20(31-26(21)37-27)16-4-6-17(28)7-5-16/h3-13H,2H3,(H,32,34,35)
InChIKeyMVWYMXUCASIZBO-UHFFFAOYSA-N
MW522.98 g/mol
LogP6.76
Rot. Bonds5

About N-[5-(4-chlorophenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(5-cyano-2-methoxyphenyl)-6-isocyanopyridine-3-carboxamide

N-[5-(4-chlorophenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(5-cyano-2-methoxyphenyl)-6-isocyanopyridine-3-carboxamide (PubChem CID 176607434) has the molecular formula C27H15ClN6O2S and a molecular weight of 522.98 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(5-cyano-2-methoxyphenyl)-6-isocyanopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(5-cyano-2-methoxyphenyl)-6-isocyanopyridine-3-carboxamide
PubChem CID176607434
Molecular FormulaC27H15ClN6O2S
Molecular Weight522.98 g/mol
Exact Mass522.07
IUPAC NameN-[5-(4-chlorophenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(5-cyano-2-methoxyphenyl)-6-isocyanopyridine-3-carboxamide
SMILES[C-]#[N+]c1ccc(C(=O)Nc2nc3ccc(-c4ccc(Cl)cc4)nc3s2)c(-c2cc(C#N)ccc2OC)n1
InChIInChI=1S/C27H15ClN6O2S/c1-30-23-12-8-18(24(33-23)19-13-15(14-29)3-11-22(19)36-2)25(35)34-27-32-21-10-9-20(31-26(21)37-27)16-4-6-17(28)7-5-16/h3-13H,2H3,(H,32,34,35)
InChIKeyMVWYMXUCASIZBO-UHFFFAOYSA-N
XLogP6.76
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.98
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chloro-2-methoxyphenyl)-N-[6-(5-cyano-2-pyridinyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-methylpyridine-3-carboxamide
CID 168984795
N-[5-(4-chlorophenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-6-cyano-2-(3-oxopiperidin-1-yl)pyridine-3-carboxamide
CID 175680034
N-[6-(4-cyanophenyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-(2-methoxyphenyl)pyridine-3-carboxamide
CID 168984835
N-[6-(4-cyanophenyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(2-methoxyphenyl)-6-methylpyridine-3-carboxamide
CID 168984935
5-chloro-N-(2-chloro-4-cyanophenyl)-2-methoxybenzamide
CID 103811217
N-[6-(4-cyanophenyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 168984803
N-[6-(4-cyanophenyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-(2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 176511558
4-(5-cyano-2-methoxyphenyl)-N-[6-(5-cyclopropyl-2-pyridinyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-methylpyridine-3-carboxamide
CID 168984906
4-chloro-N-(2-chloro-4-cyanophenyl)-2-methoxybenzamide
CID 103811009
5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 90601782
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-5-nitrobenzamide
CID 9046618
4-chloro-N-(5-cyano-2-methylphenyl)-2-methoxybenzamide
CID 62059730

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(5-cyano-2-methoxyphenyl)-6-isocyanopyridine-3-carboxamide?
The IUPAC name of N-[5-(4-chlorophenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(5-cyano-2-methoxyphenyl)-6-isocyanopyridine-3-carboxamide (CID 176607434) is N-[5-(4-chlorophenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(5-cyano-2-methoxyphenyl)-6-isocyanopyridine-3-carboxamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(5-cyano-2-methoxyphenyl)-6-isocyanopyridine-3-carboxamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(5-cyano-2-methoxyphenyl)-6-isocyanopyridine-3-carboxamide is [C-]#[N+]c1ccc(C(=O)Nc2nc3ccc(-c4ccc(Cl)cc4)nc3s2)c(-c2cc(C#N)ccc2OC)n1.
What is the InChIKey of N-[5-(4-chlorophenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(5-cyano-2-methoxyphenyl)-6-isocyanopyridine-3-carboxamide?
The InChIKey is MVWYMXUCASIZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15ClN6O2S/c1-30-23-12-8-18(24(33-23)19-13-15(14-29)3-11-22(19)36-2)25(35)34-27-32-21-10-9-20(31-26(21)37-27)16-4-6-17(28)7-5-16/h3-13H,2H3,(H,32,34,35).
What are the key properties of N-[5-(4-chlorophenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(5-cyano-2-methoxyphenyl)-6-isocyanopyridine-3-carboxamide?
N-[5-(4-chlorophenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(5-cyano-2-methoxyphenyl)-6-isocyanopyridine-3-carboxamide has a molecular weight of 522.98 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(5-cyano-2-methoxyphenyl)-6-isocyanopyridine-3-carboxamide is sourced from PubChem (CID 176607434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).