N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide

C23H19N3O4S — CID 22779861

IUPACN-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C23H19N3O4S/c1-28-18-11-6-12-19(29-2)20(18)21(27)26-23(31)24-15-8-5-7-14(13-15)22-25-16-9-3-4-10-17(16)30-22/h3-13H,1-2H3,(H2,24,26,27,31)
InChIKeyGPGRTPFPNJMLPU-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.64
Rot. Bonds5

About N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide

N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide (PubChem CID 22779861) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
PubChem CID22779861
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC NameN-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C23H19N3O4S/c1-28-18-11-6-12-19(29-2)20(18)21(27)26-23(31)24-15-8-5-7-14(13-15)22-25-16-9-3-4-10-17(16)30-22/h3-13H,1-2H3,(H2,24,26,27,31)
InChIKeyGPGRTPFPNJMLPU-UHFFFAOYSA-N
XLogP4.64
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-dimethoxy-N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1259106
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 1497035
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 2183818
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2,5-dimethoxybenzamide
CID 16848752
5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 5037584
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-(dimethylsulfamoyl)benzamide
CID 3290881
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 1138940
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 3729194
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 43914698
2-methoxy-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4201345
N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907982
3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 4029230

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide (CID 22779861) is N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1.
What is the InChIKey of N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide?
The InChIKey is GPGRTPFPNJMLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-28-18-11-6-12-19(29-2)20(18)21(27)26-23(31)24-15-8-5-7-14(13-15)22-25-16-9-3-4-10-17(16)30-22/h3-13H,1-2H3,(H2,24,26,27,31).
What are the key properties of N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide?
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide has a molecular weight of 433.49 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 22779861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).