2-(4-fluorophenyl)-3-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanal

C31H33FN4O2S — CID 174536193

About 2-(4-fluorophenyl)-3-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanal

2-(4-fluorophenyl)-3-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanal (PubChem CID 174536193) has the molecular formula C31H33FN4O2S and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanal.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-3-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanal
• PubChem CID: 174536193
• Molecular Formula: C31H33FN4O2S
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.23
• IUPAC Name: 2-(4-fluorophenyl)-3-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanal
• SMILES: O=CC(CN1CCC(c2nc(C(=O)N3CCC(c4c[nH]c5ccccc45)CC3)cs2)CC1)c1ccc(F)cc1
• InChI: InChI=1S/C31H33FN4O2S/c32-25-7-5-21(6-8-25)24(19-37)18-35-13-9-23(10-14-35)30-34-29(20-39-30)31(38)36-15-11-22(12-16-36)27-17-33-28-4-2-1-3-26(27)28/h1-8,17,19-20,22-24,33H,9-16,18H2
• InChIKey: NXMSPLRYRPWWJK-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanal?

The IUPAC name of 2-(4-fluorophenyl)-3-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanal (CID 174536193) is 2-(4-fluorophenyl)-3-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanal.

What is the SMILES notation for 2-(4-fluorophenyl)-3-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanal?

The canonical SMILES for 2-(4-fluorophenyl)-3-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanal is O=CC(CN1CCC(c2nc(C(=O)N3CCC(c4c[nH]c5ccccc45)CC3)cs2)CC1)c1ccc(F)cc1.

What is the InChIKey of 2-(4-fluorophenyl)-3-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanal?

The InChIKey is NXMSPLRYRPWWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O2S/c32-25-7-5-21(6-8-25)24(19-37)18-35-13-9-23(10-14-35)30-34-29(20-39-30)31(38)36-15-11-22(12-16-36)27-17-33-28-4-2-1-3-26(27)28/h1-8,17,19-20,22-24,33H,9-16,18H2.

What are the key properties of 2-(4-fluorophenyl)-3-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanal?

2-(4-fluorophenyl)-3-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanal has a molecular weight of 544.70 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-3-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanal is sourced from PubChem (CID 174536193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).