1-[5-[4-fluoro-2-[(4-thiophen-2-ylsulfanylphenyl)methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide

C26H26FN3O3S2 — CID 22391722

IUPAC1-[5-[4-fluoro-2-[(4-thiophen-2-ylsulfanylphenyl)methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide
SMILESNC(=O)c1cn(CC(O)CCCc2ccc(F)cc2OCc2ccc(Sc3cccs3)cc2)cn1
InChIInChI=1S/C26H26FN3O3S2/c27-20-9-8-19(3-1-4-21(31)14-30-15-23(26(28)32)29-17-30)24(13-20)33-16-18-6-10-22(11-7-18)35-25-5-2-12-34-25/h2,5-13,15,17,21,31H,1,3-4,14,16H2,(H2,28,32)
InChIKeyYAHAMTATKMABTK-UHFFFAOYSA-N
MW511.64 g/mol
LogP5.30
Rot. Bonds12

About 1-[5-[4-fluoro-2-[(4-thiophen-2-ylsulfanylphenyl)methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide

1-[5-[4-fluoro-2-[(4-thiophen-2-ylsulfanylphenyl)methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide (PubChem CID 22391722) has the molecular formula C26H26FN3O3S2 and a molecular weight of 511.64 g/mol. Its IUPAC name is 1-[5-[4-fluoro-2-[(4-thiophen-2-ylsulfanylphenyl)methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-[4-fluoro-2-[(4-thiophen-2-ylsulfanylphenyl)methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide
PubChem CID22391722
Molecular FormulaC26H26FN3O3S2
Molecular Weight511.64 g/mol
Exact Mass511.14
IUPAC Name1-[5-[4-fluoro-2-[(4-thiophen-2-ylsulfanylphenyl)methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide
SMILESNC(=O)c1cn(CC(O)CCCc2ccc(F)cc2OCc2ccc(Sc3cccs3)cc2)cn1
InChIInChI=1S/C26H26FN3O3S2/c27-20-9-8-19(3-1-4-21(31)14-30-15-23(26(28)32)29-17-30)24(13-20)33-16-18-6-10-22(11-7-18)35-25-5-2-12-34-25/h2,5-13,15,17,21,31H,1,3-4,14,16H2,(H2,28,32)
InChIKeyYAHAMTATKMABTK-UHFFFAOYSA-N
XLogP5.30
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-fluoro-2-[(4-thiophen-2-ylsulfanylphenyl)methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide?
The IUPAC name of 1-[5-[4-fluoro-2-[(4-thiophen-2-ylsulfanylphenyl)methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide (CID 22391722) is 1-[5-[4-fluoro-2-[(4-thiophen-2-ylsulfanylphenyl)methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[5-[4-fluoro-2-[(4-thiophen-2-ylsulfanylphenyl)methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide?
The canonical SMILES for 1-[5-[4-fluoro-2-[(4-thiophen-2-ylsulfanylphenyl)methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide is NC(=O)c1cn(CC(O)CCCc2ccc(F)cc2OCc2ccc(Sc3cccs3)cc2)cn1.
What is the InChIKey of 1-[5-[4-fluoro-2-[(4-thiophen-2-ylsulfanylphenyl)methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide?
The InChIKey is YAHAMTATKMABTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3S2/c27-20-9-8-19(3-1-4-21(31)14-30-15-23(26(28)32)29-17-30)24(13-20)33-16-18-6-10-22(11-7-18)35-25-5-2-12-34-25/h2,5-13,15,17,21,31H,1,3-4,14,16H2,(H2,28,32).
What are the key properties of 1-[5-[4-fluoro-2-[(4-thiophen-2-ylsulfanylphenyl)methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide?
1-[5-[4-fluoro-2-[(4-thiophen-2-ylsulfanylphenyl)methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide has a molecular weight of 511.64 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-fluoro-2-[(4-thiophen-2-ylsulfanylphenyl)methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide is sourced from PubChem (CID 22391722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).