[2-oxo-2-[[5-[[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl] piperidine-1-carbodithioate

C23H30N6O2S6 — CID 71654643

About [2-oxo-2-[[5-[[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl] piperidine-1-carbodithioate

[2-oxo-2-[[5-[[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl] piperidine-1-carbodithioate (PubChem CID 71654643) has the molecular formula C23H30N6O2S6 and a molecular weight of 614.94 g/mol. Its IUPAC name is [2-oxo-2-[[5-[[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl] piperidine-1-carbodithioate.

Molecular Properties

• Compound Name: [2-oxo-2-[[5-[[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl] piperidine-1-carbodithioate
• PubChem CID: 71654643
• Molecular Formula: C23H30N6O2S6
• Molecular Weight: 614.94 g/mol
• Exact Mass: 614.08
• IUPAC Name: [2-oxo-2-[[5-[[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl] piperidine-1-carbodithioate
• SMILES: O=C(CSC(=S)N1CCCCC1)Nc1ncc(Cc2cnc(NC(=O)CSC(=S)N3CCCCC3)s2)s1
• InChI: InChI=1S/C23H30N6O2S6/c30-18(14-34-22(32)28-7-3-1-4-8-28)26-20-24-12-16(36-20)11-17-13-25-21(37-17)27-19(31)15-35-23(33)29-9-5-2-6-10-29/h12-13H,1-11,14-15H2,(H,24,26,30)(H,25,27,31)
• InChIKey: NUTWAQOBMXSTFL-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.94
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[5-[[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl] piperidine-1-carbodithioate?

The IUPAC name of [2-oxo-2-[[5-[[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl] piperidine-1-carbodithioate (CID 71654643) is [2-oxo-2-[[5-[[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl] piperidine-1-carbodithioate.

What is the SMILES notation for [2-oxo-2-[[5-[[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl] piperidine-1-carbodithioate?

The canonical SMILES for [2-oxo-2-[[5-[[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl] piperidine-1-carbodithioate is O=C(CSC(=S)N1CCCCC1)Nc1ncc(Cc2cnc(NC(=O)CSC(=S)N3CCCCC3)s2)s1.

What is the InChIKey of [2-oxo-2-[[5-[[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl] piperidine-1-carbodithioate?

The InChIKey is NUTWAQOBMXSTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2S6/c30-18(14-34-22(32)28-7-3-1-4-8-28)26-20-24-12-16(36-20)11-17-13-25-21(37-17)27-19(31)15-35-23(33)29-9-5-2-6-10-29/h12-13H,1-11,14-15H2,(H,24,26,30)(H,25,27,31).

What are the key properties of [2-oxo-2-[[5-[[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl] piperidine-1-carbodithioate?

[2-oxo-2-[[5-[[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl] piperidine-1-carbodithioate has a molecular weight of 614.94 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[[5-[[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl] piperidine-1-carbodithioate is sourced from PubChem (CID 71654643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).