N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C23H34N4O2S2 — CID 75863064

About N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 75863064) has the molecular formula C23H34N4O2S2 and a molecular weight of 462.69 g/mol. Its IUPAC name is N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 75863064
• Molecular Formula: C23H34N4O2S2
• Molecular Weight: 462.69 g/mol
• Exact Mass: 462.21
• IUPAC Name: N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)CSc1nnc(NCC2CCCO2)s1
• InChI: InChI=1S/C23H34N4O2S2/c1-15-11-17(23(3,4)5)12-16(2)19(15)8-9-24-20(28)14-30-22-27-26-21(31-22)25-13-18-7-6-10-29-18/h11-12,18H,6-10,13-14H2,1-5H3,(H,24,28)(H,25,26)
• InChIKey: DQJMMHLRWYLHNV-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.69
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 75863064) is N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)CSc1nnc(NCC2CCCO2)s1.

What is the InChIKey of N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is DQJMMHLRWYLHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S2/c1-15-11-17(23(3,4)5)12-16(2)19(15)8-9-24-20(28)14-30-22-27-26-21(31-22)25-13-18-7-6-10-29-18/h11-12,18H,6-10,13-14H2,1-5H3,(H,24,28)(H,25,26).

What are the key properties of N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 462.69 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 75863064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).