4-tert-butyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

C22H25N3OS — CID 3558072

IUPAC4-tert-butyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cc(C)c(-c2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)c(C)c1
InChIInChI=1S/C22H25N3OS/c1-13-11-14(2)18(15(3)12-13)20-24-25-21(27-20)23-19(26)16-7-9-17(10-8-16)22(4,5)6/h7-12H,1-6H3,(H,23,25,26)
InChIKeyBTKBWFKEGWRAHF-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.68
Rot. Bonds3

About 4-tert-butyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

4-tert-butyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3558072) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID3558072
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name4-tert-butyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cc(C)c(-c2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)c(C)c1
InChIInChI=1S/C22H25N3OS/c1-13-11-14(2)18(15(3)12-13)20-24-25-21(27-20)23-19(26)16-7-9-17(10-8-16)22(4,5)6/h7-12H,1-6H3,(H,23,25,26)
InChIKeyBTKBWFKEGWRAHF-UHFFFAOYSA-N
XLogP5.68
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3621803
4-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 741024
4-tert-butyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1002981
2-benzoyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4080809
4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1042304
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,5-dimethylbenzamide
CID 47148519
4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 676913
3,4-dimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 16813790
3,5-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991309
2,4-dimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100644344
N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45270915
4-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzene-1,4-dicarboxamide
CID 55978390

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 3558072) is 4-tert-butyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is Cc1cc(C)c(-c2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)c(C)c1.
What is the InChIKey of 4-tert-butyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is BTKBWFKEGWRAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-13-11-14(2)18(15(3)12-13)20-24-25-21(27-20)23-19(26)16-7-9-17(10-8-16)22(4,5)6/h7-12H,1-6H3,(H,23,25,26).
What are the key properties of 4-tert-butyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-tert-butyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 379.53 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3558072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).