N-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]-4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]imidazole-1-carboxamide

C28H27N3O5S — CID 167474140

IUPACN-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]-4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]imidazole-1-carboxamide
SMILESCS(=O)(=O)c1ccc(COc2ccc(-c3cn(C(=O)NCCC4Cc5ccccc5O4)cn3)cc2)cc1
InChIInChI=1S/C28H27N3O5S/c1-37(33,34)25-12-6-20(7-13-25)18-35-23-10-8-21(9-11-23)26-17-31(19-30-26)28(32)29-15-14-24-16-22-4-2-3-5-27(22)36-24/h2-13,17,19,24H,14-16,18H2,1H3,(H,29,32)
InChIKeyUQAWFKDOTFGYIK-UHFFFAOYSA-N
MW517.61 g/mol
LogP4.48
Rot. Bonds8

About N-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]-4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]imidazole-1-carboxamide

N-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]-4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]imidazole-1-carboxamide (PubChem CID 167474140) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]-4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]imidazole-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]-4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]imidazole-1-carboxamide
PubChem CID167474140
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC NameN-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]-4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]imidazole-1-carboxamide
SMILESCS(=O)(=O)c1ccc(COc2ccc(-c3cn(C(=O)NCCC4Cc5ccccc5O4)cn3)cc2)cc1
InChIInChI=1S/C28H27N3O5S/c1-37(33,34)25-12-6-20(7-13-25)18-35-23-10-8-21(9-11-23)26-17-31(19-30-26)28(32)29-15-14-24-16-22-4-2-3-5-27(22)36-24/h2-13,17,19,24H,14-16,18H2,1H3,(H,29,32)
InChIKeyUQAWFKDOTFGYIK-UHFFFAOYSA-N
XLogP4.48
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]-4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]imidazole-1-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]-4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]imidazole-1-carboxamide (CID 167474140) is N-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]-4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]imidazole-1-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]-4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]imidazole-1-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]-4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]imidazole-1-carboxamide is CS(=O)(=O)c1ccc(COc2ccc(-c3cn(C(=O)NCCC4Cc5ccccc5O4)cn3)cc2)cc1.
What is the InChIKey of N-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]-4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]imidazole-1-carboxamide?
The InChIKey is UQAWFKDOTFGYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-37(33,34)25-12-6-20(7-13-25)18-35-23-10-8-21(9-11-23)26-17-31(19-30-26)28(32)29-15-14-24-16-22-4-2-3-5-27(22)36-24/h2-13,17,19,24H,14-16,18H2,1H3,(H,29,32).
What are the key properties of N-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]-4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]imidazole-1-carboxamide?
N-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]-4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]imidazole-1-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]-4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]imidazole-1-carboxamide is sourced from PubChem (CID 167474140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).