4-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide

C31H39N3O3S — CID 24834283

About 4-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide

4-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 24834283) has the molecular formula C31H39N3O3S and a molecular weight of 533.74 g/mol. Its IUPAC name is 4-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 24834283
• Molecular Formula: C31H39N3O3S
• Molecular Weight: 533.74 g/mol
• Exact Mass: 533.27
• IUPAC Name: 4-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide
• SMILES: CCCCN(C(=O)/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(C(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C31H39N3O3S/c1-8-9-17-34(23-13-11-22(12-14-23)28(37)33-29-32-16-18-38-29)26(35)15-10-21-19-24(30(2,3)4)27(36)25(20-21)31(5,6)7/h10-16,18-20,36H,8-9,17H2,1-7H3,(H,32,33,37)/b15-10+
• InChIKey: IGGYKCYJTGRGPQ-XNTDXEJSSA-N
• XLogP: 7.54
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.74
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide?

The IUPAC name of 4-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide (CID 24834283) is 4-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 4-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 4-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide is CCCCN(C(=O)/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(C(=O)Nc2nccs2)cc1.

What is the InChIKey of 4-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide?

The InChIKey is IGGYKCYJTGRGPQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C31H39N3O3S/c1-8-9-17-34(23-13-11-22(12-14-23)28(37)33-29-32-16-18-38-29)26(35)15-10-21-19-24(30(2,3)4)27(36)25(20-21)31(5,6)7/h10-16,18-20,36H,8-9,17H2,1-7H3,(H,32,33,37)/b15-10+.

What are the key properties of 4-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide?

4-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 533.74 g/mol, XLogP of 7.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 24834283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).