2-[2-(azetidin-1-yl)-4-pyridinyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide;2-(2-chloro-4-pyridinyl)quinoline-8-carboxylic acid;2-(2-chloro-4-pyridinyl)-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide

C54H37Cl2N11O4S2 — CID 158447850

About 2-[2-(azetidin-1-yl)-4-pyridinyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide;2-(2-chloro-4-pyridinyl)quinoline-8-carboxylic acid;2-(2-chloro-4-pyridinyl)-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide

2-[2-(azetidin-1-yl)-4-pyridinyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide;2-(2-chloro-4-pyridinyl)quinoline-8-carboxylic acid;2-(2-chloro-4-pyridinyl)-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide (PubChem CID 158447850) has the molecular formula C54H37Cl2N11O4S2 and a molecular weight of 1039.00 g/mol. Its IUPAC name is 2-[2-(azetidin-1-yl)-4-pyridinyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide;2-(2-chloro-4-pyridinyl)quinoline-8-carboxylic acid;2-(2-chloro-4-pyridinyl)-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(azetidin-1-yl)-4-pyridinyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide;2-(2-chloro-4-pyridinyl)quinoline-8-carboxylic acid;2-(2-chloro-4-pyridinyl)-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide
• PubChem CID: 158447850
• Molecular Formula: C54H37Cl2N11O4S2
• Molecular Weight: 1039.00 g/mol
• Exact Mass: 1037.18
• IUPAC Name: 2-[2-(azetidin-1-yl)-4-pyridinyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide;2-(2-chloro-4-pyridinyl)quinoline-8-carboxylic acid;2-(2-chloro-4-pyridinyl)-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide
• SMILES: O=C(Nc1nccs1)c1cccc2ccc(-c3ccnc(Cl)c3)nc12.O=C(Nc1nccs1)c1cccc2ccc(-c3ccnc(N4CCC4)c3)nc12.O=C(O)c1cccc2ccc(-c3ccnc(Cl)c3)nc12
• InChI: InChI=1S/C21H17N5OS.C18H11ClN4OS.C15H9ClN2O2/c27-20(25-21-23-9-12-28-21)16-4-1-3-14-5-6-17(24-19(14)16)15-7-8-22-18(13-15)26-10-2-11-26;19-15-10-12(6-7-20-15)14-5-4-11-2-1-3-13(16(11)22-14)17(24)23-18-21-8-9-25-18;16-13-8-10(6-7-17-13)12-5-4-9-2-1-3-11(15(19)20)14(9)18-12/h1,3-9,12-13H,2,10-11H2,(H,23,25,27);1-10H,(H,21,23,24);1-8H,(H,19,20)
• InChIKey: HDPLJUNAFIGKOT-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 201.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.00
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azetidin-1-yl)-4-pyridinyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide;2-(2-chloro-4-pyridinyl)quinoline-8-carboxylic acid;2-(2-chloro-4-pyridinyl)-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide?

The IUPAC name of 2-[2-(azetidin-1-yl)-4-pyridinyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide;2-(2-chloro-4-pyridinyl)quinoline-8-carboxylic acid;2-(2-chloro-4-pyridinyl)-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide (CID 158447850) is 2-[2-(azetidin-1-yl)-4-pyridinyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide;2-(2-chloro-4-pyridinyl)quinoline-8-carboxylic acid;2-(2-chloro-4-pyridinyl)-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide.

What is the SMILES notation for 2-[2-(azetidin-1-yl)-4-pyridinyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide;2-(2-chloro-4-pyridinyl)quinoline-8-carboxylic acid;2-(2-chloro-4-pyridinyl)-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide?

The canonical SMILES for 2-[2-(azetidin-1-yl)-4-pyridinyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide;2-(2-chloro-4-pyridinyl)quinoline-8-carboxylic acid;2-(2-chloro-4-pyridinyl)-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide is O=C(Nc1nccs1)c1cccc2ccc(-c3ccnc(Cl)c3)nc12.O=C(Nc1nccs1)c1cccc2ccc(-c3ccnc(N4CCC4)c3)nc12.O=C(O)c1cccc2ccc(-c3ccnc(Cl)c3)nc12.

What is the InChIKey of 2-[2-(azetidin-1-yl)-4-pyridinyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide;2-(2-chloro-4-pyridinyl)quinoline-8-carboxylic acid;2-(2-chloro-4-pyridinyl)-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide?

The InChIKey is HDPLJUNAFIGKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS.C18H11ClN4OS.C15H9ClN2O2/c27-20(25-21-23-9-12-28-21)16-4-1-3-14-5-6-17(24-19(14)16)15-7-8-22-18(13-15)26-10-2-11-26;19-15-10-12(6-7-20-15)14-5-4-11-2-1-3-13(16(11)22-14)17(24)23-18-21-8-9-25-18;16-13-8-10(6-7-17-13)12-5-4-9-2-1-3-11(15(19)20)14(9)18-12/h1,3-9,12-13H,2,10-11H2,(H,23,25,27);1-10H,(H,21,23,24);1-8H,(H,19,20).

What are the key properties of 2-[2-(azetidin-1-yl)-4-pyridinyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide;2-(2-chloro-4-pyridinyl)quinoline-8-carboxylic acid;2-(2-chloro-4-pyridinyl)-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide?

2-[2-(azetidin-1-yl)-4-pyridinyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide;2-(2-chloro-4-pyridinyl)quinoline-8-carboxylic acid;2-(2-chloro-4-pyridinyl)-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide has a molecular weight of 1039.00 g/mol, XLogP of 12.52, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(azetidin-1-yl)-4-pyridinyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide;2-(2-chloro-4-pyridinyl)quinoline-8-carboxylic acid;2-(2-chloro-4-pyridinyl)-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide is sourced from PubChem (CID 158447850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).