N-[3-[[5-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide

C20H22N8O2S2 — CID 55571057

About N-[3-[[5-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide

N-[3-[[5-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide (PubChem CID 55571057) has the molecular formula C20H22N8O2S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is N-[3-[[5-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[5-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
• PubChem CID: 55571057
• Molecular Formula: C20H22N8O2S2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.13
• IUPAC Name: N-[3-[[5-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(Nc2nnc(SCC(=O)N3CCN(c4cnccn4)CC3)s2)c1
• InChI: InChI=1S/C20H22N8O2S2/c1-14(29)23-15-3-2-4-16(11-15)24-19-25-26-20(32-19)31-13-18(30)28-9-7-27(8-10-28)17-12-21-5-6-22-17/h2-6,11-12H,7-10,13H2,1H3,(H,23,29)(H,24,25)
• InChIKey: KPXRFYKXJOPZJY-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?

The IUPAC name of N-[3-[[5-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide (CID 55571057) is N-[3-[[5-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[3-[[5-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[3-[[5-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2nnc(SCC(=O)N3CCN(c4cnccn4)CC3)s2)c1.

What is the InChIKey of N-[3-[[5-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?

The InChIKey is KPXRFYKXJOPZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O2S2/c1-14(29)23-15-3-2-4-16(11-15)24-19-25-26-20(32-19)31-13-18(30)28-9-7-27(8-10-28)17-12-21-5-6-22-17/h2-6,11-12H,7-10,13H2,1H3,(H,23,29)(H,24,25).

What are the key properties of N-[3-[[5-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?

N-[3-[[5-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide has a molecular weight of 470.58 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 55571057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).