N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-1,2,4-thiadiazol-3-amine

C23H29F2N7O2S — CID 165146481

About N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-1,2,4-thiadiazol-3-amine

N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-1,2,4-thiadiazol-3-amine (PubChem CID 165146481) has the molecular formula C23H29F2N7O2S and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-1,2,4-thiadiazol-3-amine.

Molecular Properties

• Compound Name: N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-1,2,4-thiadiazol-3-amine
• PubChem CID: 165146481
• Molecular Formula: C23H29F2N7O2S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.21
• IUPAC Name: N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-1,2,4-thiadiazol-3-amine
• SMILES: COc1cc2c(Nc3ncsn3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C23H29F2N7O2S/c1-33-18-13-16-17(14-19(18)34-12-4-9-31-7-2-3-8-31)27-22(32-10-5-23(24,25)6-11-32)29-20(16)28-21-26-15-35-30-21/h13-15H,2-12H2,1H3,(H,27,28,29,30)
• InChIKey: RQHMFEJVLDELJS-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 88.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-1,2,4-thiadiazol-3-amine?

The IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-1,2,4-thiadiazol-3-amine (CID 165146481) is N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-1,2,4-thiadiazol-3-amine.

What is the SMILES notation for N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-1,2,4-thiadiazol-3-amine?

The canonical SMILES for N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-1,2,4-thiadiazol-3-amine is COc1cc2c(Nc3ncsn3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.

What is the InChIKey of N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-1,2,4-thiadiazol-3-amine?

The InChIKey is RQHMFEJVLDELJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N7O2S/c1-33-18-13-16-17(14-19(18)34-12-4-9-31-7-2-3-8-31)27-22(32-10-5-23(24,25)6-11-32)29-20(16)28-21-26-15-35-30-21/h13-15H,2-12H2,1H3,(H,27,28,29,30).

What are the key properties of N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-1,2,4-thiadiazol-3-amine?

N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-1,2,4-thiadiazol-3-amine has a molecular weight of 505.60 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-1,2,4-thiadiazol-3-amine is sourced from PubChem (CID 165146481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).