5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylthiophene-2-carboxamide

C38H35N3O2S — CID 18668576

IUPAC5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylthiophene-2-carboxamide
SMILESCNC(=O)c1ccc(-c2ccc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)cc2)s1
InChIInChI=1S/C38H35N3O2S/c1-27(2)38(43,32-21-19-28(20-22-32)33-23-24-34(44-33)36(42)39-3)35-25-41(26-40-35)37(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-27,43H,1-3H3,(H,39,42)
InChIKeyAJAGXCRREPCQFL-UHFFFAOYSA-N
MW597.78 g/mol
LogP7.70
Rot. Bonds9

About 5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylthiophene-2-carboxamide

5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylthiophene-2-carboxamide (PubChem CID 18668576) has the molecular formula C38H35N3O2S and a molecular weight of 597.78 g/mol. Its IUPAC name is 5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylthiophene-2-carboxamide
PubChem CID18668576
Molecular FormulaC38H35N3O2S
Molecular Weight597.78 g/mol
Exact Mass597.24
IUPAC Name5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylthiophene-2-carboxamide
SMILESCNC(=O)c1ccc(-c2ccc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)cc2)s1
InChIInChI=1S/C38H35N3O2S/c1-27(2)38(43,32-21-19-28(20-22-32)33-23-24-34(44-33)36(42)39-3)35-25-41(26-40-35)37(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-27,43H,1-3H3,(H,39,42)
InChIKeyAJAGXCRREPCQFL-UHFFFAOYSA-N
XLogP7.70
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.78
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylthiophene-2-carboxamide (CID 18668576) is 5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylthiophene-2-carboxamide is CNC(=O)c1ccc(-c2ccc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)cc2)s1.
What is the InChIKey of 5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylthiophene-2-carboxamide?
The InChIKey is AJAGXCRREPCQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N3O2S/c1-27(2)38(43,32-21-19-28(20-22-32)33-23-24-34(44-33)36(42)39-3)35-25-41(26-40-35)37(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-27,43H,1-3H3,(H,39,42).
What are the key properties of 5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylthiophene-2-carboxamide?
5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylthiophene-2-carboxamide has a molecular weight of 597.78 g/mol, XLogP of 7.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 18668576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).