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

C19H19N3OS — CID 800213

IUPACN-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(C)(C)c1ccc(-c2nnc(NC(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C19H19N3OS/c1-19(2,3)15-11-9-14(10-12-15)17-21-22-18(24-17)20-16(23)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,20,22,23)
InChIKeyXWOYKNBCPCVOLB-UHFFFAOYSA-N
MW337.45 g/mol
LogP4.75
Rot. Bonds3

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

N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 800213) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID800213
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC NameN-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(C)(C)c1ccc(-c2nnc(NC(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C19H19N3OS/c1-19(2,3)15-11-9-14(10-12-15)17-21-22-18(24-17)20-16(23)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,20,22,23)
InChIKeyXWOYKNBCPCVOLB-UHFFFAOYSA-N
XLogP4.75
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 800213) is N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is CC(C)(C)c1ccc(-c2nnc(NC(=O)c3ccccc3)s2)cc1.
What is the InChIKey of N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is XWOYKNBCPCVOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-19(2,3)15-11-9-14(10-12-15)17-21-22-18(24-17)20-16(23)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,20,22,23).
What are the key properties of N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 337.45 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 800213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).