3,5-ditert-butyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide

C23H27N3OS — CID 2241543

IUPAC3,5-ditert-butyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
SMILESCC(C)(C)c1cc(C(=O)Nc2nc(-c3ccccc3)ns2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H27N3OS/c1-22(2,3)17-12-16(13-18(14-17)23(4,5)6)20(27)25-21-24-19(26-28-21)15-10-8-7-9-11-15/h7-14H,1-6H3,(H,24,25,26,27)
InChIKeyPVMGTTSXYSYFRO-UHFFFAOYSA-N
MW393.56 g/mol
LogP6.05
Rot. Bonds3

About 3,5-ditert-butyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide

3,5-ditert-butyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide (PubChem CID 2241543) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 3,5-ditert-butyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide.

Molecular Properties

Compound Name3,5-ditert-butyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
PubChem CID2241543
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name3,5-ditert-butyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
SMILESCC(C)(C)c1cc(C(=O)Nc2nc(-c3ccccc3)ns2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H27N3OS/c1-22(2,3)17-12-16(13-18(14-17)23(4,5)6)20(27)25-21-24-19(26-28-21)15-10-8-7-9-11-15/h7-14H,1-6H3,(H,24,25,26,27)
InChIKeyPVMGTTSXYSYFRO-UHFFFAOYSA-N
XLogP6.05
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-Phenyl-(1,2,4)thiadiazol-5-yl)-benzamide
CID 2241548
2,2-dimethyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide
CID 4182197
3-[3-[[2-(4-Fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-5-yl]benzamide
CID 70974923
3-[5-[[2-(4-Fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzamide
CID 70975178
4-[5-[[2-(4-Fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzamide
CID 70975227
4-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 2241546
4-chloro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 2241547
4-fluoro-N-(5-phenyl-1,2,4-thiadiazol-3-yl)benzamide
CID 2241556
3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-N,N-dimethylbenzamide
CID 70975295
N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 866934
4-Iodo-N-(3-phenyl-[1,2,4]thiadiazol-5-yl)-benzamide
CID 10501538
Cyclohexanecarboxylic acid (3-phenyl-[1,2,4]thiadiazol-5-yl)-amide
CID 10637031

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide?
The IUPAC name of 3,5-ditert-butyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide (CID 2241543) is 3,5-ditert-butyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide.
What is the SMILES notation for 3,5-ditert-butyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide?
The canonical SMILES for 3,5-ditert-butyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide is CC(C)(C)c1cc(C(=O)Nc2nc(-c3ccccc3)ns2)cc(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide?
The InChIKey is PVMGTTSXYSYFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-22(2,3)17-12-16(13-18(14-17)23(4,5)6)20(27)25-21-24-19(26-28-21)15-10-8-7-9-11-15/h7-14H,1-6H3,(H,24,25,26,27).
What are the key properties of 3,5-ditert-butyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide?
3,5-ditert-butyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide has a molecular weight of 393.56 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide is sourced from PubChem (CID 2241543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).