1-(4-methoxyphenyl)-4-[4-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]butane-1,4-dione

C33H38N4O4S — CID 3805909

About 1-(4-methoxyphenyl)-4-[4-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]butane-1,4-dione

1-(4-methoxyphenyl)-4-[4-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]butane-1,4-dione (PubChem CID 3805909) has the molecular formula C33H38N4O4S and a molecular weight of 586.76 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[4-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-4-[4-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]butane-1,4-dione
• PubChem CID: 3805909
• Molecular Formula: C33H38N4O4S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.26
• IUPAC Name: 1-(4-methoxyphenyl)-4-[4-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]butane-1,4-dione
• SMILES: COc1ccc(C(=O)CCC(=O)N2CCC(c3nc(C(=O)N4CCN(CC=Cc5ccccc5)CC4)cs3)CC2)cc1
• InChI: InChI=1S/C33H38N4O4S/c1-41-28-11-9-26(10-12-28)30(38)13-14-31(39)36-18-15-27(16-19-36)32-34-29(24-42-32)33(40)37-22-20-35(21-23-37)17-5-8-25-6-3-2-4-7-25/h2-12,24,27H,13-23H2,1H3
• InChIKey: PBRIDQPWNPTVAP-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[4-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]butane-1,4-dione?

The IUPAC name of 1-(4-methoxyphenyl)-4-[4-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]butane-1,4-dione (CID 3805909) is 1-(4-methoxyphenyl)-4-[4-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]butane-1,4-dione.

What is the SMILES notation for 1-(4-methoxyphenyl)-4-[4-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]butane-1,4-dione?

The canonical SMILES for 1-(4-methoxyphenyl)-4-[4-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]butane-1,4-dione is COc1ccc(C(=O)CCC(=O)N2CCC(c3nc(C(=O)N4CCN(CC=Cc5ccccc5)CC4)cs3)CC2)cc1.

What is the InChIKey of 1-(4-methoxyphenyl)-4-[4-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]butane-1,4-dione?

The InChIKey is PBRIDQPWNPTVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4S/c1-41-28-11-9-26(10-12-28)30(38)13-14-31(39)36-18-15-27(16-19-36)32-34-29(24-42-32)33(40)37-22-20-35(21-23-37)17-5-8-25-6-3-2-4-7-25/h2-12,24,27H,13-23H2,1H3.

What are the key properties of 1-(4-methoxyphenyl)-4-[4-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]butane-1,4-dione?

1-(4-methoxyphenyl)-4-[4-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]butane-1,4-dione has a molecular weight of 586.76 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-4-[4-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 3805909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).