N-[2-[(E)-3-amino-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide

C25H24FN7O2S — CID 172532031

About N-[2-[(E)-3-amino-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide

N-[2-[(E)-3-amino-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172532031) has the molecular formula C25H24FN7O2S and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[2-[(E)-3-amino-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-[(E)-3-amino-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
• PubChem CID: 172532031
• Molecular Formula: C25H24FN7O2S
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.17
• IUPAC Name: N-[2-[(E)-3-amino-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
• SMILES: Cn1cc(-c2ccc(C(=O)N(c3nccc4sc(/C=C/C(N)=O)cc34)[C@@H]3CCCNC3)c(F)c2)nn1
• InChI: InChI=1S/C25H24FN7O2S/c1-32-14-21(30-31-32)15-4-6-18(20(26)11-15)25(35)33(16-3-2-9-28-13-16)24-19-12-17(5-7-23(27)34)36-22(19)8-10-29-24/h4-8,10-12,14,16,28H,2-3,9,13H2,1H3,(H2,27,34)/b7-5+/t16-/m1/s1
• InChIKey: NOYGCQLSIWBSGV-BIENSFFJSA-N
• XLogP: 3.13
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-3-amino-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?

The IUPAC name of N-[2-[(E)-3-amino-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide (CID 172532031) is N-[2-[(E)-3-amino-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide.

What is the SMILES notation for N-[2-[(E)-3-amino-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?

The canonical SMILES for N-[2-[(E)-3-amino-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide is Cn1cc(-c2ccc(C(=O)N(c3nccc4sc(/C=C/C(N)=O)cc34)[C@@H]3CCCNC3)c(F)c2)nn1.

What is the InChIKey of N-[2-[(E)-3-amino-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?

The InChIKey is NOYGCQLSIWBSGV-BIENSFFJSA-N. The full InChI is InChI=1S/C25H24FN7O2S/c1-32-14-21(30-31-32)15-4-6-18(20(26)11-15)25(35)33(16-3-2-9-28-13-16)24-19-12-17(5-7-23(27)34)36-22(19)8-10-29-24/h4-8,10-12,14,16,28H,2-3,9,13H2,1H3,(H2,27,34)/b7-5+/t16-/m1/s1.

What are the key properties of N-[2-[(E)-3-amino-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?

N-[2-[(E)-3-amino-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 505.58 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(E)-3-amino-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172532031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).