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

C20H28N4OS2 — CID 2435052

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

N-(4-tert-butylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2435052) has the molecular formula C20H28N4OS2 and a molecular weight of 404.61 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 2435052
• Molecular Formula: C20H28N4OS2
• Molecular Weight: 404.61 g/mol
• Exact Mass: 404.17
• IUPAC Name: N-(4-tert-butylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: CC(C)(C)c1ccc(NC(=O)CSc2nnc(NC3CCCCC3)s2)cc1
• InChI: InChI=1S/C20H28N4OS2/c1-20(2,3)14-9-11-16(12-10-14)21-17(25)13-26-19-24-23-18(27-19)22-15-7-5-4-6-8-15/h9-12,15H,4-8,13H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: XXJPBGPPFLQFRS-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.61
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-tert-butylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2435052) is N-(4-tert-butylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-tert-butylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC(C)(C)c1ccc(NC(=O)CSc2nnc(NC3CCCCC3)s2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is XXJPBGPPFLQFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS2/c1-20(2,3)14-9-11-16(12-10-14)21-17(25)13-26-19-24-23-18(27-19)22-15-7-5-4-6-8-15/h9-12,15H,4-8,13H2,1-3H3,(H,21,25)(H,22,23).

What are the key properties of N-(4-tert-butylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-(4-tert-butylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 404.61 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2435052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).