4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzamide

C23H26N4O2S — CID 14952885

IUPAC4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzamide
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(N)=O)n1Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C23H26N4O2S/c1-2-3-6-21-26-14-19(12-18(23(25)29)13-20-5-4-11-30-20)27(21)15-16-7-9-17(10-8-16)22(24)28/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H2,24,28)(H2,25,29)/b18-12+
InChIKeyCJIPZAWRJQFPSB-LDADJPATSA-N
MW422.55 g/mol
LogP3.55
Rot. Bonds10

About 4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzamide

4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzamide (PubChem CID 14952885) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzamide
PubChem CID14952885
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzamide
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(N)=O)n1Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C23H26N4O2S/c1-2-3-6-21-26-14-19(12-18(23(25)29)13-20-5-4-11-30-20)27(21)15-16-7-9-17(10-8-16)22(24)28/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H2,24,28)(H2,25,29)/b18-12+
InChIKeyCJIPZAWRJQFPSB-LDADJPATSA-N
XLogP3.55
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzamide?
The IUPAC name of 4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzamide (CID 14952885) is 4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzamide is CCCCc1ncc(/C=C(\Cc2cccs2)C(N)=O)n1Cc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzamide?
The InChIKey is CJIPZAWRJQFPSB-LDADJPATSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-2-3-6-21-26-14-19(12-18(23(25)29)13-20-5-4-11-30-20)27(21)15-16-7-9-17(10-8-16)22(24)28/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H2,24,28)(H2,25,29)/b18-12+.
What are the key properties of 4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzamide?
4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzamide has a molecular weight of 422.55 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 14952885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).