2-(tert-butylamino)oxy-N-[5-(1-cyclopropyl-2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)benzamide

C22H29F3N4O2S — CID 87087518

IUPAC2-(tert-butylamino)oxy-N-[5-(1-cyclopropyl-2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)NOc1ccc(C(F)(F)F)cc1C(=O)Nc1nnc(C(C2CC2)C(C)(C)C)s1
InChIInChI=1S/C22H29F3N4O2S/c1-20(2,3)16(12-7-8-12)18-27-28-19(32-18)26-17(30)14-11-13(22(23,24)25)9-10-15(14)31-29-21(4,5)6/h9-12,16,29H,7-8H2,1-6H3,(H,26,28,30)
InChIKeyWCVOXNOUWUPNKR-UHFFFAOYSA-N
MW470.56 g/mol
LogP6.03
Rot. Bonds6

About 2-(tert-butylamino)oxy-N-[5-(1-cyclopropyl-2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)benzamide

2-(tert-butylamino)oxy-N-[5-(1-cyclopropyl-2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 87087518) has the molecular formula C22H29F3N4O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is 2-(tert-butylamino)oxy-N-[5-(1-cyclopropyl-2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(tert-butylamino)oxy-N-[5-(1-cyclopropyl-2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID87087518
Molecular FormulaC22H29F3N4O2S
Molecular Weight470.56 g/mol
Exact Mass470.20
IUPAC Name2-(tert-butylamino)oxy-N-[5-(1-cyclopropyl-2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)NOc1ccc(C(F)(F)F)cc1C(=O)Nc1nnc(C(C2CC2)C(C)(C)C)s1
InChIInChI=1S/C22H29F3N4O2S/c1-20(2,3)16(12-7-8-12)18-27-28-19(32-18)26-17(30)14-11-13(22(23,24)25)9-10-15(14)31-29-21(4,5)6/h9-12,16,29H,7-8H2,1-6H3,(H,26,28,30)
InChIKeyWCVOXNOUWUPNKR-UHFFFAOYSA-N
XLogP6.03
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(tert-butylamino)oxy-N-[5-(1-cyclopropyl-2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)oxy-N-[5-(1-cyclopropyl-2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-(tert-butylamino)oxy-N-[5-(1-cyclopropyl-2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)benzamide (CID 87087518) is 2-(tert-butylamino)oxy-N-[5-(1-cyclopropyl-2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(tert-butylamino)oxy-N-[5-(1-cyclopropyl-2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(tert-butylamino)oxy-N-[5-(1-cyclopropyl-2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)benzamide is CC(C)(C)NOc1ccc(C(F)(F)F)cc1C(=O)Nc1nnc(C(C2CC2)C(C)(C)C)s1.
What is the InChIKey of 2-(tert-butylamino)oxy-N-[5-(1-cyclopropyl-2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is WCVOXNOUWUPNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O2S/c1-20(2,3)16(12-7-8-12)18-27-28-19(32-18)26-17(30)14-11-13(22(23,24)25)9-10-15(14)31-29-21(4,5)6/h9-12,16,29H,7-8H2,1-6H3,(H,26,28,30).
What are the key properties of 2-(tert-butylamino)oxy-N-[5-(1-cyclopropyl-2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)benzamide?
2-(tert-butylamino)oxy-N-[5-(1-cyclopropyl-2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 470.56 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)oxy-N-[5-(1-cyclopropyl-2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 87087518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).