2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide

C20H16F3N3O3S — CID 59700703

IUPAC2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)NC(=S)Nc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)o1
InChIInChI=1S/C20H16F3N3O3S/c1-12-24-16(17(29-12)20(21,22)23)18(27)26-19(30)25-14-8-5-9-15(10-14)28-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H2,25,26,27,30)
InChIKeyZXJCNVUGPPWNHO-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.71
Rot. Bonds5

About 2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide

2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (PubChem CID 59700703) has the molecular formula C20H16F3N3O3S and a molecular weight of 435.43 g/mol. Its IUPAC name is 2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
PubChem CID59700703
Molecular FormulaC20H16F3N3O3S
Molecular Weight435.43 g/mol
Exact Mass435.09
IUPAC Name2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)NC(=S)Nc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)o1
InChIInChI=1S/C20H16F3N3O3S/c1-12-24-16(17(29-12)20(21,22)23)18(27)26-19(30)25-14-8-5-9-15(10-14)28-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H2,25,26,27,30)
InChIKeyZXJCNVUGPPWNHO-UHFFFAOYSA-N
XLogP4.71
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.71
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

5-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-(trifluoromethyl)furan-3-carboxamide
CID 21041806
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 11654951
2,2-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 17086198
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
2-amino-2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 87958494
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
5-iodo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 21041804
N-[(3-phenylmethoxyphenyl)carbamothioyl]thiadiazole-4-carboxamide
CID 25173086
2-N,2-N-dimethyl-3-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-2,3-dicarboxamide
CID 87447399
2-(2-methylpropoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086217
N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide
CID 22775965
3-phenylmethoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779899

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (CID 59700703) is 2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is Cc1nc(C(=O)NC(=S)Nc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)o1.
What is the InChIKey of 2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is ZXJCNVUGPPWNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3S/c1-12-24-16(17(29-12)20(21,22)23)18(27)26-19(30)25-14-8-5-9-15(10-14)28-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H2,25,26,27,30).
What are the key properties of 2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 435.43 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 59700703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).