N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C19H28N4O3S2 — CID 16516206

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 16516206) has the molecular formula C19H28N4O3S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 16516206
• Molecular Formula: C19H28N4O3S2
• Molecular Weight: 424.59 g/mol
• Exact Mass: 424.16
• IUPAC Name: N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: CCOc1ccc(CCNC(=O)CSc2nnc(NC(C)C)s2)cc1OCC
• InChI: InChI=1S/C19H28N4O3S2/c1-5-25-15-8-7-14(11-16(15)26-6-2)9-10-20-17(24)12-27-19-23-22-18(28-19)21-13(3)4/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: MMJHIVPUJFZELI-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.59
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 16516206) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCOc1ccc(CCNC(=O)CSc2nnc(NC(C)C)s2)cc1OCC.

What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is MMJHIVPUJFZELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S2/c1-5-25-15-8-7-14(11-16(15)26-6-2)9-10-20-17(24)12-27-19-23-22-18(28-19)21-13(3)4/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H,20,24)(H,21,22).

What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 424.59 g/mol, XLogP of 3.61, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 16516206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).