diethyl-(4-fluorophenyl)-[2-[[4-[(4-propanoylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]azanium

C29H35FN7OS+ — CID 87833524

About diethyl-(4-fluorophenyl)-[2-[[4-[(4-propanoylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]azanium

diethyl-(4-fluorophenyl)-[2-[[4-[(4-propanoylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]azanium (PubChem CID 87833524) has the molecular formula C29H35FN7OS+ and a molecular weight of 548.71 g/mol. Its IUPAC name is diethyl-(4-fluorophenyl)-[2-[[4-[(4-propanoylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]azanium.

Molecular Properties

• Compound Name: diethyl-(4-fluorophenyl)-[2-[[4-[(4-propanoylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]azanium
• PubChem CID: 87833524
• Molecular Formula: C29H35FN7OS+
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.26
• IUPAC Name: diethyl-(4-fluorophenyl)-[2-[[4-[(4-propanoylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]azanium
• SMILES: CCC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc([N+](CC)(CC)c5ccc(F)cc5)nc4s3)c2)CC1
• InChI: InChI=1S/C29H35FN7OS/c1-4-27(38)36-17-15-35(16-18-36)20-21-13-14-31-25(19-21)33-29-32-24-11-12-26(34-28(24)39-29)37(5-2,6-3)23-9-7-22(30)8-10-23/h7-14,19H,4-6,15-18,20H2,1-3H3,(H,31,32,33)/q+1
• InChIKey: IOFDEIBJSHDZKL-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl-(4-fluorophenyl)-[2-[[4-[(4-propanoylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]azanium?

The IUPAC name of diethyl-(4-fluorophenyl)-[2-[[4-[(4-propanoylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]azanium (CID 87833524) is diethyl-(4-fluorophenyl)-[2-[[4-[(4-propanoylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]azanium.

What is the SMILES notation for diethyl-(4-fluorophenyl)-[2-[[4-[(4-propanoylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]azanium?

The canonical SMILES for diethyl-(4-fluorophenyl)-[2-[[4-[(4-propanoylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]azanium is CCC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc([N+](CC)(CC)c5ccc(F)cc5)nc4s3)c2)CC1.

What is the InChIKey of diethyl-(4-fluorophenyl)-[2-[[4-[(4-propanoylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]azanium?

The InChIKey is IOFDEIBJSHDZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN7OS/c1-4-27(38)36-17-15-35(16-18-36)20-21-13-14-31-25(19-21)33-29-32-24-11-12-26(34-28(24)39-29)37(5-2,6-3)23-9-7-22(30)8-10-23/h7-14,19H,4-6,15-18,20H2,1-3H3,(H,31,32,33)/q+1.

What are the key properties of diethyl-(4-fluorophenyl)-[2-[[4-[(4-propanoylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]azanium?

diethyl-(4-fluorophenyl)-[2-[[4-[(4-propanoylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]azanium has a molecular weight of 548.71 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-(4-fluorophenyl)-[2-[[4-[(4-propanoylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]azanium is sourced from PubChem (CID 87833524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).