N-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]formamide;7-(1-methoxyethyl)-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine

C21H23F2N7O2S — CID 145450734

About N-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]formamide;7-(1-methoxyethyl)-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine

N-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]formamide;7-(1-methoxyethyl)-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine (PubChem CID 145450734) has the molecular formula C21H23F2N7O2S and a molecular weight of 475.53 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]formamide;7-(1-methoxyethyl)-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]formamide;7-(1-methoxyethyl)-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine
• PubChem CID: 145450734
• Molecular Formula: C21H23F2N7O2S
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.16
• IUPAC Name: N-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]formamide;7-(1-methoxyethyl)-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine
• SMILES: CNc1cnc2sc(C)nc2c1C(C)OC.O=CNc1ccc(-n2nccn2)c(C(F)F)c1
• InChI: InChI=1S/C11H15N3OS.C10H8F2N4O/c1-6(15-4)9-8(12-3)5-13-11-10(9)14-7(2)16-11;11-10(12)8-5-7(13-6-17)1-2-9(8)16-14-3-4-15-16/h5-6,12H,1-4H3;1-6,10H,(H,13,17)
• InChIKey: QYFFNJXGCHCIOS-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]formamide;7-(1-methoxyethyl)-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine?

The IUPAC name of N-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]formamide;7-(1-methoxyethyl)-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine (CID 145450734) is N-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]formamide;7-(1-methoxyethyl)-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine.

What is the SMILES notation for N-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]formamide;7-(1-methoxyethyl)-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine?

The canonical SMILES for N-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]formamide;7-(1-methoxyethyl)-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine is CNc1cnc2sc(C)nc2c1C(C)OC.O=CNc1ccc(-n2nccn2)c(C(F)F)c1.

What is the InChIKey of N-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]formamide;7-(1-methoxyethyl)-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine?

The InChIKey is QYFFNJXGCHCIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS.C10H8F2N4O/c1-6(15-4)9-8(12-3)5-13-11-10(9)14-7(2)16-11;11-10(12)8-5-7(13-6-17)1-2-9(8)16-14-3-4-15-16/h5-6,12H,1-4H3;1-6,10H,(H,13,17).

What are the key properties of N-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]formamide;7-(1-methoxyethyl)-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine?

N-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]formamide;7-(1-methoxyethyl)-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine has a molecular weight of 475.53 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]formamide;7-(1-methoxyethyl)-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine is sourced from PubChem (CID 145450734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).