4-tert-butyl-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzamide

C15H17N3O2S2 — CID 7499687

IUPAC4-tert-butyl-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=O)CSc2nncs2)cc1
InChIInChI=1S/C15H17N3O2S2/c1-15(2,3)11-6-4-10(5-7-11)13(20)17-12(19)8-21-14-18-16-9-22-14/h4-7,9H,8H2,1-3H3,(H,17,19,20)
InChIKeyVLPBSSZKAVXYSA-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.88
Rot. Bonds4

About 4-tert-butyl-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzamide

4-tert-butyl-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzamide (PubChem CID 7499687) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzamide
PubChem CID7499687
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name4-tert-butyl-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=O)CSc2nncs2)cc1
InChIInChI=1S/C15H17N3O2S2/c1-15(2,3)11-6-4-10(5-7-11)13(20)17-12(19)8-21-14-18-16-9-22-14/h4-7,9H,8H2,1-3H3,(H,17,19,20)
InChIKeyVLPBSSZKAVXYSA-UHFFFAOYSA-N
XLogP2.88
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzamide (CID 7499687) is 4-tert-butyl-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzamide is CC(C)(C)c1ccc(C(=O)NC(=O)CSc2nncs2)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzamide?
The InChIKey is VLPBSSZKAVXYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-15(2,3)11-6-4-10(5-7-11)13(20)17-12(19)8-21-14-18-16-9-22-14/h4-7,9H,8H2,1-3H3,(H,17,19,20).
What are the key properties of 4-tert-butyl-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzamide?
4-tert-butyl-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzamide has a molecular weight of 335.45 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzamide is sourced from PubChem (CID 7499687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).