N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide

C32H40N4O2S — CID 85104881

About N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide

N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide (PubChem CID 85104881) has the molecular formula C32H40N4O2S and a molecular weight of 544.77 g/mol. Its IUPAC name is N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide.

Molecular Properties

• Compound Name: N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide
• PubChem CID: 85104881
• Molecular Formula: C32H40N4O2S
• Molecular Weight: 544.77 g/mol
• Exact Mass: 544.29
• IUPAC Name: N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide
• SMILES: CC(C)(C)c1cc(C=CC(=O)N2CCN(c3ccc(/N=C(\N)c4cccs4)cc3)CC2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C32H40N4O2S/c1-31(2,3)25-20-22(21-26(29(25)38)32(4,5)6)9-14-28(37)36-17-15-35(16-18-36)24-12-10-23(11-13-24)34-30(33)27-8-7-19-39-27/h7-14,19-21,38H,15-18H2,1-6H3,(H2,33,34)
• InChIKey: SNLVWAGIWHLWOH-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 82.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.77
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide?

The IUPAC name of N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide (CID 85104881) is N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide.

What is the SMILES notation for N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide?

The canonical SMILES for N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide is CC(C)(C)c1cc(C=CC(=O)N2CCN(c3ccc(/N=C(\N)c4cccs4)cc3)CC2)cc(C(C)(C)C)c1O.

What is the InChIKey of N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide?

The InChIKey is SNLVWAGIWHLWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O2S/c1-31(2,3)25-20-22(21-26(29(25)38)32(4,5)6)9-14-28(37)36-17-15-35(16-18-36)24-12-10-23(11-13-24)34-30(33)27-8-7-19-39-27/h7-14,19-21,38H,15-18H2,1-6H3,(H2,33,34).

What are the key properties of N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide?

N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide has a molecular weight of 544.77 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 85104881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).