[1-(4,5-diphenyl-1H-imidazol-2-yl)-5-(ethylsulfanylamino)pentyl]carbamic acid

C23H28N4O2S — CID 87614221

IUPAC[1-(4,5-diphenyl-1H-imidazol-2-yl)-5-(ethylsulfanylamino)pentyl]carbamic acid
SMILESCCSNCCCCC(NC(=O)O)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C23H28N4O2S/c1-2-30-24-16-10-9-15-19(25-23(28)29)22-26-20(17-11-5-3-6-12-17)21(27-22)18-13-7-4-8-14-18/h3-8,11-14,19,24-25H,2,9-10,15-16H2,1H3,(H,26,27)(H,28,29)
InChIKeyQVBRKYXAWNFEFT-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.48
Rot. Bonds11

About [1-(4,5-diphenyl-1H-imidazol-2-yl)-5-(ethylsulfanylamino)pentyl]carbamic acid

[1-(4,5-diphenyl-1H-imidazol-2-yl)-5-(ethylsulfanylamino)pentyl]carbamic acid (PubChem CID 87614221) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is [1-(4,5-diphenyl-1H-imidazol-2-yl)-5-(ethylsulfanylamino)pentyl]carbamic acid.

Molecular Properties

Compound Name[1-(4,5-diphenyl-1H-imidazol-2-yl)-5-(ethylsulfanylamino)pentyl]carbamic acid
PubChem CID87614221
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name[1-(4,5-diphenyl-1H-imidazol-2-yl)-5-(ethylsulfanylamino)pentyl]carbamic acid
SMILESCCSNCCCCC(NC(=O)O)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C23H28N4O2S/c1-2-30-24-16-10-9-15-19(25-23(28)29)22-26-20(17-11-5-3-6-12-17)21(27-22)18-13-7-4-8-14-18/h3-8,11-14,19,24-25H,2,9-10,15-16H2,1H3,(H,26,27)(H,28,29)
InChIKeyQVBRKYXAWNFEFT-UHFFFAOYSA-N
XLogP5.48
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4,5-diphenyl-1H-imidazol-2-yl)-5-(ethylsulfanylamino)pentyl]carbamic acid?
The IUPAC name of [1-(4,5-diphenyl-1H-imidazol-2-yl)-5-(ethylsulfanylamino)pentyl]carbamic acid (CID 87614221) is [1-(4,5-diphenyl-1H-imidazol-2-yl)-5-(ethylsulfanylamino)pentyl]carbamic acid.
What is the SMILES notation for [1-(4,5-diphenyl-1H-imidazol-2-yl)-5-(ethylsulfanylamino)pentyl]carbamic acid?
The canonical SMILES for [1-(4,5-diphenyl-1H-imidazol-2-yl)-5-(ethylsulfanylamino)pentyl]carbamic acid is CCSNCCCCC(NC(=O)O)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.
What is the InChIKey of [1-(4,5-diphenyl-1H-imidazol-2-yl)-5-(ethylsulfanylamino)pentyl]carbamic acid?
The InChIKey is QVBRKYXAWNFEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-2-30-24-16-10-9-15-19(25-23(28)29)22-26-20(17-11-5-3-6-12-17)21(27-22)18-13-7-4-8-14-18/h3-8,11-14,19,24-25H,2,9-10,15-16H2,1H3,(H,26,27)(H,28,29).
What are the key properties of [1-(4,5-diphenyl-1H-imidazol-2-yl)-5-(ethylsulfanylamino)pentyl]carbamic acid?
[1-(4,5-diphenyl-1H-imidazol-2-yl)-5-(ethylsulfanylamino)pentyl]carbamic acid has a molecular weight of 424.57 g/mol, XLogP of 5.48, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,5-diphenyl-1H-imidazol-2-yl)-5-(ethylsulfanylamino)pentyl]carbamic acid is sourced from PubChem (CID 87614221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).