3-(3-dibenzothiophen-4-ylphenyl)-N-[(2R)-heptan-2-yl]imidazole-4-carboxamide

C29H29N3OS — CID 92822182

IUPAC3-(3-dibenzothiophen-4-ylphenyl)-N-[(2R)-heptan-2-yl]imidazole-4-carboxamide
SMILESCCCCC[C@@H](C)NC(=O)c1cncn1-c1cccc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C29H29N3OS/c1-3-4-5-10-20(2)31-29(33)26-18-30-19-32(26)22-12-8-11-21(17-22)23-14-9-15-25-24-13-6-7-16-27(24)34-28(23)25/h6-9,11-20H,3-5,10H2,1-2H3,(H,31,33)/t20-/m1/s1
InChIKeyHKXBSRMEEWKQKF-HXUWFJFHSA-N
MW467.64 g/mol
LogP7.61
Rot. Bonds8

About 3-(3-dibenzothiophen-4-ylphenyl)-N-[(2R)-heptan-2-yl]imidazole-4-carboxamide

3-(3-dibenzothiophen-4-ylphenyl)-N-[(2R)-heptan-2-yl]imidazole-4-carboxamide (PubChem CID 92822182) has the molecular formula C29H29N3OS and a molecular weight of 467.64 g/mol. Its IUPAC name is 3-(3-dibenzothiophen-4-ylphenyl)-N-[(2R)-heptan-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-(3-dibenzothiophen-4-ylphenyl)-N-[(2R)-heptan-2-yl]imidazole-4-carboxamide
PubChem CID92822182
Molecular FormulaC29H29N3OS
Molecular Weight467.64 g/mol
Exact Mass467.20
IUPAC Name3-(3-dibenzothiophen-4-ylphenyl)-N-[(2R)-heptan-2-yl]imidazole-4-carboxamide
SMILESCCCCC[C@@H](C)NC(=O)c1cncn1-c1cccc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C29H29N3OS/c1-3-4-5-10-20(2)31-29(33)26-18-30-19-32(26)22-12-8-11-21(17-22)23-14-9-15-25-24-13-6-7-16-27(24)34-28(23)25/h6-9,11-20H,3-5,10H2,1-2H3,(H,31,33)/t20-/m1/s1
InChIKeyHKXBSRMEEWKQKF-HXUWFJFHSA-N
XLogP7.61
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-dibenzothiophen-4-ylphenyl)-N-[(2R)-heptan-2-yl]imidazole-4-carboxamide?
The IUPAC name of 3-(3-dibenzothiophen-4-ylphenyl)-N-[(2R)-heptan-2-yl]imidazole-4-carboxamide (CID 92822182) is 3-(3-dibenzothiophen-4-ylphenyl)-N-[(2R)-heptan-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 3-(3-dibenzothiophen-4-ylphenyl)-N-[(2R)-heptan-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 3-(3-dibenzothiophen-4-ylphenyl)-N-[(2R)-heptan-2-yl]imidazole-4-carboxamide is CCCCC[C@@H](C)NC(=O)c1cncn1-c1cccc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 3-(3-dibenzothiophen-4-ylphenyl)-N-[(2R)-heptan-2-yl]imidazole-4-carboxamide?
The InChIKey is HKXBSRMEEWKQKF-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H29N3OS/c1-3-4-5-10-20(2)31-29(33)26-18-30-19-32(26)22-12-8-11-21(17-22)23-14-9-15-25-24-13-6-7-16-27(24)34-28(23)25/h6-9,11-20H,3-5,10H2,1-2H3,(H,31,33)/t20-/m1/s1.
What are the key properties of 3-(3-dibenzothiophen-4-ylphenyl)-N-[(2R)-heptan-2-yl]imidazole-4-carboxamide?
3-(3-dibenzothiophen-4-ylphenyl)-N-[(2R)-heptan-2-yl]imidazole-4-carboxamide has a molecular weight of 467.64 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dibenzothiophen-4-ylphenyl)-N-[(2R)-heptan-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 92822182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).