N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

C17H14ClF3N4O2S — CID 24611052

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 24611052) has the molecular formula C17H14ClF3N4O2S and a molecular weight of 430.84 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 24611052
• Molecular Formula: C17H14ClF3N4O2S
• Molecular Weight: 430.84 g/mol
• Exact Mass: 430.05
• IUPAC Name: N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• SMILES: Cc1cc(C(=O)NCCSc2ncc(C(F)(F)F)cc2Cl)c2c(C)noc2n1
• InChI: InChI=1S/C17H14ClF3N4O2S/c1-8-5-11(13-9(2)25-27-15(13)24-8)14(26)22-3-4-28-16-12(18)6-10(7-23-16)17(19,20)21/h5-7H,3-4H2,1-2H3,(H,22,26)
• InChIKey: WSXVWDGXDIHUQW-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 80.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.84
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 24611052) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)NCCSc2ncc(C(F)(F)F)cc2Cl)c2c(C)noc2n1.

What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is WSXVWDGXDIHUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O2S/c1-8-5-11(13-9(2)25-27-15(13)24-8)14(26)22-3-4-28-16-12(18)6-10(7-23-16)17(19,20)21/h5-7H,3-4H2,1-2H3,(H,22,26).

What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 430.84 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 24611052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).