(4-cyclopropyl-1,3-thiazol-2-yl)methyl 2-pyridin-4-ylquinoline-4-carboxylate

C₂₂H₁₇N₃O₂S — CID 146086718

About (4-cyclopropyl-1,3-thiazol-2-yl)methyl 2-pyridin-4-ylquinoline-4-carboxylate

(4-cyclopropyl-1,3-thiazol-2-yl)methyl 2-pyridin-4-ylquinoline-4-carboxylate (PubChem CID 146086718) has the molecular formula C₂₂H₁₇N₃O₂S and a molecular weight of 387.46 g/mol. Its IUPAC name is (4-cyclopropyl-1,3-thiazol-2-yl)methyl 2-pyridin-4-ylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: (4-cyclopropyl-1,3-thiazol-2-yl)methyl 2-pyridin-4-ylquinoline-4-carboxylate
• PubChem CID: 146086718
• Molecular Formula: C₂₂H₁₇N₃O₂S
• Molecular Weight: 387.46 g/mol
• Exact Mass: 387.10
• IUPAC Name: (4-cyclopropyl-1,3-thiazol-2-yl)methyl 2-pyridin-4-ylquinoline-4-carboxylate
• SMILES: O=C(OCc1nc(C2CC2)cs1)c1cc(-c2ccncc2)nc2ccccc12
• InChI: InChI=1S/C22H17N3O2S/c26-22(27-12-21-25-20(13-28-21)14-5-6-14)17-11-19(15-7-9-23-10-8-15)24-18-4-2-1-3-16(17)18/h1-4,7-11,13-14H,5-6,12H2
• InChIKey: GHALQDKERUZXCS-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 64.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.46
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-1,3-thiazol-2-yl)methyl 2-pyridin-4-ylquinoline-4-carboxylate?

The IUPAC name of (4-cyclopropyl-1,3-thiazol-2-yl)methyl 2-pyridin-4-ylquinoline-4-carboxylate (CID 146086718) is (4-cyclopropyl-1,3-thiazol-2-yl)methyl 2-pyridin-4-ylquinoline-4-carboxylate.

What is the SMILES notation for (4-cyclopropyl-1,3-thiazol-2-yl)methyl 2-pyridin-4-ylquinoline-4-carboxylate?

The canonical SMILES for (4-cyclopropyl-1,3-thiazol-2-yl)methyl 2-pyridin-4-ylquinoline-4-carboxylate is O=C(OCc1nc(C2CC2)cs1)c1cc(-c2ccncc2)nc2ccccc12.

What is the InChIKey of (4-cyclopropyl-1,3-thiazol-2-yl)methyl 2-pyridin-4-ylquinoline-4-carboxylate?

The InChIKey is GHALQDKERUZXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2S/c26-22(27-12-21-25-20(13-28-21)14-5-6-14)17-11-19(15-7-9-23-10-8-15)24-18-4-2-1-3-16(17)18/h1-4,7-11,13-14H,5-6,12H2.

What are the key properties of (4-cyclopropyl-1,3-thiazol-2-yl)methyl 2-pyridin-4-ylquinoline-4-carboxylate?

(4-cyclopropyl-1,3-thiazol-2-yl)methyl 2-pyridin-4-ylquinoline-4-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyclopropyl-1,3-thiazol-2-yl)methyl 2-pyridin-4-ylquinoline-4-carboxylate is sourced from PubChem (CID 146086718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146086718 — identifiers, structure, computed properties (public domain)

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