N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide

C26H25N3O3S — CID 4632264

IUPACN-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
SMILESCCC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccccc4)cc3)nc2c1
InChIInChI=1S/C26H25N3O3S/c1-3-17(2)19-11-14-23-22(15-19)28-25(32-23)18-9-12-20(13-10-18)27-26(33)29-24(30)16-31-21-7-5-4-6-8-21/h4-15,17H,3,16H2,1-2H3,(H2,27,29,30,33)
InChIKeyHVEQHUGIQDKDGX-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.90
Rot. Bonds7

About N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide

N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide (PubChem CID 4632264) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
PubChem CID4632264
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC NameN-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
SMILESCCC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccccc4)cc3)nc2c1
InChIInChI=1S/C26H25N3O3S/c1-3-17(2)19-11-14-23-22(15-19)28-25(32-23)18-9-12-20(13-10-18)27-26(33)29-24(30)16-31-21-7-5-4-6-8-21/h4-15,17H,3,16H2,1-2H3,(H2,27,29,30,33)
InChIKeyHVEQHUGIQDKDGX-UHFFFAOYSA-N
XLogP5.90
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 28842424
N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-2-phenoxyacetamide
CID 2065779
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 5259184
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 4632539
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
CID 4631032
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 28842358
2-phenoxy-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 1324569
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 28873728
(E)-N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 28842402
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 28873732
N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 28873701
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 28873673

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide?
The IUPAC name of N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide (CID 4632264) is N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide is CCC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccccc4)cc3)nc2c1.
What is the InChIKey of N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide?
The InChIKey is HVEQHUGIQDKDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-3-17(2)19-11-14-23-22(15-19)28-25(32-23)18-9-12-20(13-10-18)27-26(33)29-24(30)16-31-21-7-5-4-6-8-21/h4-15,17H,3,16H2,1-2H3,(H2,27,29,30,33).
What are the key properties of N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide?
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide has a molecular weight of 459.57 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide is sourced from PubChem (CID 4632264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).