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

C23H19N3O3S — CID 5259184

IUPACN-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide
SMILESCc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccccc4)ccc3o2)cc1
InChIInChI=1S/C23H19N3O3S/c1-15-7-9-16(10-8-15)22-25-19-13-17(11-12-20(19)29-22)24-23(30)26-21(27)14-28-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H2,24,26,27,30)
InChIKeyASFAYQNKVFMSHI-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.70
Rot. Bonds5

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

N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide (PubChem CID 5259184) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide
PubChem CID5259184
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC NameN-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide
SMILESCc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccccc4)ccc3o2)cc1
InChIInChI=1S/C23H19N3O3S/c1-15-7-9-16(10-8-15)22-25-19-13-17(11-12-20(19)29-22)24-23(30)26-21(27)14-28-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H2,24,26,27,30)
InChIKeyASFAYQNKVFMSHI-UHFFFAOYSA-N
XLogP4.70
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.70
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-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 3393386
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
CID 4632264
N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 4533437
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 5118112
N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]-2-naphthalen-2-yloxyacetamide
CID 2281677
2-(3,5-dimethylphenoxy)-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 1335782
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113648
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
CID 1207653
N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-2-phenoxyacetamide
CID 4679023
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2-phenoxyacetamide
CID 17128537
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-phenoxyacetamide
CID 17092656

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide?
The IUPAC name of N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide (CID 5259184) is N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide is Cc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccccc4)ccc3o2)cc1.
What is the InChIKey of N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide?
The InChIKey is ASFAYQNKVFMSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-15-7-9-16(10-8-15)22-25-19-13-17(11-12-20(19)29-22)24-23(30)26-21(27)14-28-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H2,24,26,27,30).
What are the key properties of N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide?
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide has a molecular weight of 417.49 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide is sourced from PubChem (CID 5259184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).