N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-5-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-ylideneamino)oxybenzamide

C21H24F6N4O2S — CID 75093111

IUPACN-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-5-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-ylideneamino)oxybenzamide
SMILESCCCCn1nc(C(C)(C)C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1ON=C(C)C(F)(F)F
InChIInChI=1S/C21H24F6N4O2S/c1-6-7-10-31-18(34-17(29-31)19(3,4)5)28-16(32)14-11-13(21(25,26)27)8-9-15(14)33-30-12(2)20(22,23)24/h8-9,11H,6-7,10H2,1-5H3/b28-18+,30-12?
InChIKeyHJKIHRHBXOGICX-UKGCLRJSSA-N
MW510.50 g/mol
LogP6.12
Rot. Bonds6

About N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-5-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-ylideneamino)oxybenzamide

N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-5-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-ylideneamino)oxybenzamide (PubChem CID 75093111) has the molecular formula C21H24F6N4O2S and a molecular weight of 510.50 g/mol. Its IUPAC name is N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-5-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-ylideneamino)oxybenzamide.

Molecular Properties

Compound NameN-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-5-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-ylideneamino)oxybenzamide
PubChem CID75093111
Molecular FormulaC21H24F6N4O2S
Molecular Weight510.50 g/mol
Exact Mass510.15
IUPAC NameN-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-5-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-ylideneamino)oxybenzamide
SMILESCCCCn1nc(C(C)(C)C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1ON=C(C)C(F)(F)F
InChIInChI=1S/C21H24F6N4O2S/c1-6-7-10-31-18(34-17(29-31)19(3,4)5)28-16(32)14-11-13(21(25,26)27)8-9-15(14)33-30-12(2)20(22,23)24/h8-9,11H,6-7,10H2,1-5H3/b28-18+,30-12?
InChIKeyHJKIHRHBXOGICX-UKGCLRJSSA-N
XLogP6.12
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.50
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-5-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-ylideneamino)oxybenzamide 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 N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-5-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-ylideneamino)oxybenzamide?
The IUPAC name of N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-5-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-ylideneamino)oxybenzamide (CID 75093111) is N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-5-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-ylideneamino)oxybenzamide.
What is the SMILES notation for N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-5-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-ylideneamino)oxybenzamide?
The canonical SMILES for N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-5-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-ylideneamino)oxybenzamide is CCCCn1nc(C(C)(C)C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1ON=C(C)C(F)(F)F.
What is the InChIKey of N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-5-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-ylideneamino)oxybenzamide?
The InChIKey is HJKIHRHBXOGICX-UKGCLRJSSA-N. The full InChI is InChI=1S/C21H24F6N4O2S/c1-6-7-10-31-18(34-17(29-31)19(3,4)5)28-16(32)14-11-13(21(25,26)27)8-9-15(14)33-30-12(2)20(22,23)24/h8-9,11H,6-7,10H2,1-5H3/b28-18+,30-12?.
What are the key properties of N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-5-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-ylideneamino)oxybenzamide?
N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-5-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-ylideneamino)oxybenzamide has a molecular weight of 510.50 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-5-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-ylideneamino)oxybenzamide is sourced from PubChem (CID 75093111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).