4-tert-butyl-N-[5-[1-[di(propan-2-yl)amino]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C21H32N4OS2 — CID 67595699

About 4-tert-butyl-N-[5-[1-[di(propan-2-yl)amino]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

4-tert-butyl-N-[5-[1-[di(propan-2-yl)amino]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 67595699) has the molecular formula C21H32N4OS2 and a molecular weight of 420.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-[1-[di(propan-2-yl)amino]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[5-[1-[di(propan-2-yl)amino]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 67595699
• Molecular Formula: C21H32N4OS2
• Molecular Weight: 420.65 g/mol
• Exact Mass: 420.20
• IUPAC Name: 4-tert-butyl-N-[5-[1-[di(propan-2-yl)amino]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CC(C)N(C(C)C)C(C)Sc1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)s1
• InChI: InChI=1S/C21H32N4OS2/c1-13(2)25(14(3)4)15(5)27-20-24-23-19(28-20)22-18(26)16-9-11-17(12-10-16)21(6,7)8/h9-15H,1-8H3,(H,22,23,26)
• InChIKey: XKNGGKYRPXFOFO-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.65
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-[1-[di(propan-2-yl)amino]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[5-[1-[di(propan-2-yl)amino]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 67595699) is 4-tert-butyl-N-[5-[1-[di(propan-2-yl)amino]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[5-[1-[di(propan-2-yl)amino]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[5-[1-[di(propan-2-yl)amino]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is CC(C)N(C(C)C)C(C)Sc1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)s1.

What is the InChIKey of 4-tert-butyl-N-[5-[1-[di(propan-2-yl)amino]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is XKNGGKYRPXFOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS2/c1-13(2)25(14(3)4)15(5)27-20-24-23-19(28-20)22-18(26)16-9-11-17(12-10-16)21(6,7)8/h9-15H,1-8H3,(H,22,23,26).

What are the key properties of 4-tert-butyl-N-[5-[1-[di(propan-2-yl)amino]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

4-tert-butyl-N-[5-[1-[di(propan-2-yl)amino]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 420.65 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[5-[1-[di(propan-2-yl)amino]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 67595699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).