2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone

C23H27N5O2S2 — CID 24679685

About 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone

2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 24679685) has the molecular formula C23H27N5O2S2 and a molecular weight of 469.64 g/mol. Its IUPAC name is 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
• PubChem CID: 24679685
• Molecular Formula: C23H27N5O2S2
• Molecular Weight: 469.64 g/mol
• Exact Mass: 469.16
• IUPAC Name: 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
• SMILES: COc1ccc(Nc2nnc(SCC(=O)N3CCN(Cc4cccc(C)c4)CC3)s2)cc1
• InChI: InChI=1S/C23H27N5O2S2/c1-17-4-3-5-18(14-17)15-27-10-12-28(13-11-27)21(29)16-31-23-26-25-22(32-23)24-19-6-8-20(30-2)9-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H,24,25)
• InChIKey: HHTNMXHGGCHXID-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.64
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 24679685) is 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone is COc1ccc(Nc2nnc(SCC(=O)N3CCN(Cc4cccc(C)c4)CC3)s2)cc1.

What is the InChIKey of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?

The InChIKey is HHTNMXHGGCHXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S2/c1-17-4-3-5-18(14-17)15-27-10-12-28(13-11-27)21(29)16-31-23-26-25-22(32-23)24-19-6-8-20(30-2)9-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H,24,25).

What are the key properties of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?

2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 469.64 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 24679685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).