3-chloro-6-(1,2-oxazol-4-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine

C27H32ClF3N4O3S — CID 159095940

About 3-chloro-6-(1,2-oxazol-4-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine

3-chloro-6-(1,2-oxazol-4-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine (PubChem CID 159095940) has the molecular formula C27H32ClF3N4O3S and a molecular weight of 585.09 g/mol. Its IUPAC name is 3-chloro-6-(1,2-oxazol-4-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine.

Molecular Properties

• Compound Name: 3-chloro-6-(1,2-oxazol-4-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine
• PubChem CID: 159095940
• Molecular Formula: C27H32ClF3N4O3S
• Molecular Weight: 585.09 g/mol
• Exact Mass: 584.18
• IUPAC Name: 3-chloro-6-(1,2-oxazol-4-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine
• SMILES: CCCCCCCCCCNCc1cccs1.O=C(O)c1nc2c(C(F)(F)F)cc(-c3cnoc3)cn2c1Cl
• InChI: InChI=1S/C15H27NS.C12H5ClF3N3O3/c1-2-3-4-5-6-7-8-9-12-16-14-15-11-10-13-17-15;13-9-8(11(20)21)18-10-7(12(14,15)16)1-5(3-19(9)10)6-2-17-22-4-6/h10-11,13,16H,2-9,12,14H2,1H3;1-4H,(H,20,21)
• InChIKey: KCQZMYVHLTUNPA-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 92.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.09
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(1,2-oxazol-4-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine?

The IUPAC name of 3-chloro-6-(1,2-oxazol-4-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine (CID 159095940) is 3-chloro-6-(1,2-oxazol-4-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine.

What is the SMILES notation for 3-chloro-6-(1,2-oxazol-4-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine?

The canonical SMILES for 3-chloro-6-(1,2-oxazol-4-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine is CCCCCCCCCCNCc1cccs1.O=C(O)c1nc2c(C(F)(F)F)cc(-c3cnoc3)cn2c1Cl.

What is the InChIKey of 3-chloro-6-(1,2-oxazol-4-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine?

The InChIKey is KCQZMYVHLTUNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NS.C12H5ClF3N3O3/c1-2-3-4-5-6-7-8-9-12-16-14-15-11-10-13-17-15;13-9-8(11(20)21)18-10-7(12(14,15)16)1-5(3-19(9)10)6-2-17-22-4-6/h10-11,13,16H,2-9,12,14H2,1H3;1-4H,(H,20,21).

What are the key properties of 3-chloro-6-(1,2-oxazol-4-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine?

3-chloro-6-(1,2-oxazol-4-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine has a molecular weight of 585.09 g/mol, XLogP of 8.34, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-6-(1,2-oxazol-4-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine is sourced from PubChem (CID 159095940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).