1-[4-[1-hydroxy-1-(4-propan-2-ylthiophen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C26H36N2O5S — CID 70455993

About 1-[4-[1-hydroxy-1-(4-propan-2-ylthiophen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

1-[4-[1-hydroxy-1-(4-propan-2-ylthiophen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 70455993) has the molecular formula C26H36N2O5S and a molecular weight of 488.65 g/mol. Its IUPAC name is 1-[4-[1-hydroxy-1-(4-propan-2-ylthiophen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[1-hydroxy-1-(4-propan-2-ylthiophen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 70455993
• Molecular Formula: C26H36N2O5S
• Molecular Weight: 488.65 g/mol
• Exact Mass: 488.23
• IUPAC Name: 1-[4-[1-hydroxy-1-(4-propan-2-ylthiophen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• SMILES: COc1cc(C=CC(=O)N2CCN(C(C)C(O)c3cc(C(C)C)cs3)CC2)cc(OC)c1OC
• InChI: InChI=1S/C26H36N2O5S/c1-17(2)20-15-23(34-16-20)25(30)18(3)27-9-11-28(12-10-27)24(29)8-7-19-13-21(31-4)26(33-6)22(14-19)32-5/h7-8,13-18,25,30H,9-12H2,1-6H3
• InChIKey: BUFUOPLKSQZZCI-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.65
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-hydroxy-1-(4-propan-2-ylthiophen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The IUPAC name of 1-[4-[1-hydroxy-1-(4-propan-2-ylthiophen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 70455993) is 1-[4-[1-hydroxy-1-(4-propan-2-ylthiophen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[4-[1-hydroxy-1-(4-propan-2-ylthiophen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 1-[4-[1-hydroxy-1-(4-propan-2-ylthiophen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C=CC(=O)N2CCN(C(C)C(O)c3cc(C(C)C)cs3)CC2)cc(OC)c1OC.

What is the InChIKey of 1-[4-[1-hydroxy-1-(4-propan-2-ylthiophen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The InChIKey is BUFUOPLKSQZZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5S/c1-17(2)20-15-23(34-16-20)25(30)18(3)27-9-11-28(12-10-27)24(29)8-7-19-13-21(31-4)26(33-6)22(14-19)32-5/h7-8,13-18,25,30H,9-12H2,1-6H3.

What are the key properties of 1-[4-[1-hydroxy-1-(4-propan-2-ylthiophen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

1-[4-[1-hydroxy-1-(4-propan-2-ylthiophen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 488.65 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-hydroxy-1-(4-propan-2-ylthiophen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70455993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).