N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-(4-phenylphenyl)acetamide

C41H47N3OS — CID 10416559

IUPACN-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-(4-phenylphenyl)acetamide
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C41H47N3OS/c1-2-3-4-5-16-29-44(38(45)32-33-25-27-35(28-26-33)34-19-10-6-11-20-34)30-17-9-18-31-46-41-42-39(36-21-12-7-13-22-36)40(43-41)37-23-14-8-15-24-37/h6-8,10-15,19-28H,2-5,9,16-18,29-32H2,1H3,(H,42,43)
InChIKeyRCWIZDZVTGFFPA-UHFFFAOYSA-N
MW629.91 g/mol
LogP10.71
Rot. Bonds18

About N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-(4-phenylphenyl)acetamide

N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-(4-phenylphenyl)acetamide (PubChem CID 10416559) has the molecular formula C41H47N3OS and a molecular weight of 629.91 g/mol. Its IUPAC name is N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-(4-phenylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-(4-phenylphenyl)acetamide
PubChem CID10416559
Molecular FormulaC41H47N3OS
Molecular Weight629.91 g/mol
Exact Mass629.34
IUPAC NameN-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-(4-phenylphenyl)acetamide
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C41H47N3OS/c1-2-3-4-5-16-29-44(38(45)32-33-25-27-35(28-26-33)34-19-10-6-11-20-34)30-17-9-18-31-46-41-42-39(36-21-12-7-13-22-36)40(43-41)37-23-14-8-15-24-37/h6-8,10-15,19-28H,2-5,9,16-18,29-32H2,1H3,(H,42,43)
InChIKeyRCWIZDZVTGFFPA-UHFFFAOYSA-N
XLogP10.71
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.91
LogP ≤ 510.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-(4-phenylphenyl)acetamide?
The IUPAC name of N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-(4-phenylphenyl)acetamide (CID 10416559) is N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-(4-phenylphenyl)acetamide.
What is the SMILES notation for N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-(4-phenylphenyl)acetamide?
The canonical SMILES for N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-(4-phenylphenyl)acetamide is CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-(4-phenylphenyl)acetamide?
The InChIKey is RCWIZDZVTGFFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N3OS/c1-2-3-4-5-16-29-44(38(45)32-33-25-27-35(28-26-33)34-19-10-6-11-20-34)30-17-9-18-31-46-41-42-39(36-21-12-7-13-22-36)40(43-41)37-23-14-8-15-24-37/h6-8,10-15,19-28H,2-5,9,16-18,29-32H2,1H3,(H,42,43).
What are the key properties of N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-(4-phenylphenyl)acetamide?
N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-(4-phenylphenyl)acetamide has a molecular weight of 629.91 g/mol, XLogP of 10.71, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 10416559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).