N-[(E)-benzylideneamino]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3-methylbutanamide

C27H26N4OS — CID 14546173

IUPACN-[(E)-benzylideneamino]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3-methylbutanamide
SMILESCC(C)C(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)N/N=C/c1ccccc1
InChIInChI=1S/C27H26N4OS/c1-19(2)25(26(32)31-28-18-20-12-6-3-7-13-20)33-27-29-23(21-14-8-4-9-15-21)24(30-27)22-16-10-5-11-17-22/h3-19,25H,1-2H3,(H,29,30)(H,31,32)/b28-18+
InChIKeyZYUJKSSVZWQTQV-MTDXEUNCSA-N
MW454.60 g/mol
LogP6.01
Rot. Bonds8

About N-[(E)-benzylideneamino]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3-methylbutanamide

N-[(E)-benzylideneamino]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3-methylbutanamide (PubChem CID 14546173) has the molecular formula C27H26N4OS and a molecular weight of 454.60 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3-methylbutanamide
PubChem CID14546173
Molecular FormulaC27H26N4OS
Molecular Weight454.60 g/mol
Exact Mass454.18
IUPAC NameN-[(E)-benzylideneamino]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3-methylbutanamide
SMILESCC(C)C(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)N/N=C/c1ccccc1
InChIInChI=1S/C27H26N4OS/c1-19(2)25(26(32)31-28-18-20-12-6-3-7-13-20)33-27-29-23(21-14-8-4-9-15-21)24(30-27)22-16-10-5-11-17-22/h3-19,25H,1-2H3,(H,29,30)(H,31,32)/b28-18+
InChIKeyZYUJKSSVZWQTQV-MTDXEUNCSA-N
XLogP6.01
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3-methylbutanamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3-methylbutanamide (CID 14546173) is N-[(E)-benzylideneamino]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3-methylbutanamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3-methylbutanamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3-methylbutanamide is CC(C)C(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)N/N=C/c1ccccc1.
What is the InChIKey of N-[(E)-benzylideneamino]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3-methylbutanamide?
The InChIKey is ZYUJKSSVZWQTQV-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H26N4OS/c1-19(2)25(26(32)31-28-18-20-12-6-3-7-13-20)33-27-29-23(21-14-8-4-9-15-21)24(30-27)22-16-10-5-11-17-22/h3-19,25H,1-2H3,(H,29,30)(H,31,32)/b28-18+.
What are the key properties of N-[(E)-benzylideneamino]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3-methylbutanamide?
N-[(E)-benzylideneamino]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3-methylbutanamide has a molecular weight of 454.60 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3-methylbutanamide is sourced from PubChem (CID 14546173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).