but-3-enyl 4-[4-[(2-piperidin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C25H32N4O3S — CID 59210334

About but-3-enyl 4-[4-[(2-piperidin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

but-3-enyl 4-[4-[(2-piperidin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 59210334) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is but-3-enyl 4-[4-[(2-piperidin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: but-3-enyl 4-[4-[(2-piperidin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 59210334
• Molecular Formula: C25H32N4O3S
• Molecular Weight: 468.62 g/mol
• Exact Mass: 468.22
• IUPAC Name: but-3-enyl 4-[4-[(2-piperidin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
• SMILES: C=CCCOC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3N3CCCCC3)cs2)CC1
• InChI: InChI=1S/C25H32N4O3S/c1-2-3-17-32-25(31)29-15-11-19(12-16-29)24-27-21(18-33-24)23(30)26-20-9-5-6-10-22(20)28-13-7-4-8-14-28/h2,5-6,9-10,18-19H,1,3-4,7-8,11-17H2,(H,26,30)
• InChIKey: RULLTSCVRAEXNV-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.62
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 4-[4-[(2-piperidin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The IUPAC name of but-3-enyl 4-[4-[(2-piperidin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 59210334) is but-3-enyl 4-[4-[(2-piperidin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for but-3-enyl 4-[4-[(2-piperidin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for but-3-enyl 4-[4-[(2-piperidin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is C=CCCOC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3N3CCCCC3)cs2)CC1.

What is the InChIKey of but-3-enyl 4-[4-[(2-piperidin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The InChIKey is RULLTSCVRAEXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-2-3-17-32-25(31)29-15-11-19(12-16-29)24-27-21(18-33-24)23(30)26-20-9-5-6-10-22(20)28-13-7-4-8-14-28/h2,5-6,9-10,18-19H,1,3-4,7-8,11-17H2,(H,26,30).

What are the key properties of but-3-enyl 4-[4-[(2-piperidin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

but-3-enyl 4-[4-[(2-piperidin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 468.62 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl 4-[4-[(2-piperidin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59210334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).