N-(2,4-difluorophenyl)-2-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C21H21F2N5O2S2 — CID 30863138

About N-(2,4-difluorophenyl)-2-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2,4-difluorophenyl)-2-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 30863138) has the molecular formula C21H21F2N5O2S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)-2-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 30863138
• Molecular Formula: C21H21F2N5O2S2
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.11
• IUPAC Name: N-(2,4-difluorophenyl)-2-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: COc1ccccc1N1CCN(c2nnc(SCC(=O)Nc3ccc(F)cc3F)s2)CC1
• InChI: InChI=1S/C21H21F2N5O2S2/c1-30-18-5-3-2-4-17(18)27-8-10-28(11-9-27)20-25-26-21(32-20)31-13-19(29)24-16-7-6-14(22)12-15(16)23/h2-7,12H,8-11,13H2,1H3,(H,24,29)
• InChIKey: ZRTYEXZYUJGXPQ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,4-difluorophenyl)-2-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 30863138) is N-(2,4-difluorophenyl)-2-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,4-difluorophenyl)-2-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,4-difluorophenyl)-2-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccccc1N1CCN(c2nnc(SCC(=O)Nc3ccc(F)cc3F)s2)CC1.

What is the InChIKey of N-(2,4-difluorophenyl)-2-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is ZRTYEXZYUJGXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2S2/c1-30-18-5-3-2-4-17(18)27-8-10-28(11-9-27)20-25-26-21(32-20)31-13-19(29)24-16-7-6-14(22)12-15(16)23/h2-7,12H,8-11,13H2,1H3,(H,24,29).

What are the key properties of N-(2,4-difluorophenyl)-2-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-(2,4-difluorophenyl)-2-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 477.56 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)-2-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 30863138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).