dodecyl 2-[1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

C29H43N3O5S — CID 17086515

About dodecyl 2-[1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

dodecyl 2-[1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17086515) has the molecular formula C29H43N3O5S and a molecular weight of 545.75 g/mol. Its IUPAC name is dodecyl 2-[1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

• Compound Name: dodecyl 2-[1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
• PubChem CID: 17086515
• Molecular Formula: C29H43N3O5S
• Molecular Weight: 545.75 g/mol
• Exact Mass: 545.29
• IUPAC Name: dodecyl 2-[1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
• SMILES: CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)/C=C/c1ccccc1OC
• InChI: InChI=1S/C29H43N3O5S/c1-3-4-5-6-7-8-9-10-11-14-21-37-27(34)22-24-28(35)30-19-20-32(24)29(38)31-26(33)18-17-23-15-12-13-16-25(23)36-2/h12-13,15-18,24H,3-11,14,19-22H2,1-2H3,(H,30,35)(H,31,33,38)/b18-17+
• InChIKey: DFCBHNJFPWVQJQ-ISLYRVAYSA-N
• XLogP: 4.76
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.75
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?

The IUPAC name of dodecyl 2-[1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17086515) is dodecyl 2-[1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

What is the SMILES notation for dodecyl 2-[1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?

The canonical SMILES for dodecyl 2-[1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)/C=C/c1ccccc1OC.

What is the InChIKey of dodecyl 2-[1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?

The InChIKey is DFCBHNJFPWVQJQ-ISLYRVAYSA-N. The full InChI is InChI=1S/C29H43N3O5S/c1-3-4-5-6-7-8-9-10-11-14-21-37-27(34)22-24-28(35)30-19-20-32(24)29(38)31-26(33)18-17-23-15-12-13-16-25(23)36-2/h12-13,15-18,24H,3-11,14,19-22H2,1-2H3,(H,30,35)(H,31,33,38)/b18-17+.

What are the key properties of dodecyl 2-[1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?

dodecyl 2-[1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 545.75 g/mol, XLogP of 4.76, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl 2-[1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17086515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).