[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane

C₇₂H₈₈N₂₄O₄S₈ — CID 161211761

About [2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane

[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 161211761) has the molecular formula C₇₂H₈₈N₂₄O₄S₈ and a molecular weight of 1610.20 g/mol. Its IUPAC name is [2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: [2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane
• PubChem CID: 161211761
• Molecular Formula: C₇₂H₈₈N₂₄O₄S₈
• Molecular Weight: 1610.20 g/mol
• Exact Mass: 1608.52
• IUPAC Name: [2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane
• SMILES: [H]N=[S@@](C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4scnc4c3)CC2)nc1.[H]N=[S@@](C)(=O)c1cnc(N2CCN([C@H](C)c3ccc4scnc4c3)CC2)nc1.[H]N=[S@](C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4scnc4c3)CC2)nc1.[H]N=[S@](C)(=O)c1cnc(N2CCN([C@H](C)c3ccc4scnc4c3)CC2)nc1
• InChI: InChI=1S/4C18H22N6OS2/c4*1-13(14-3-4-17-16(9-14)22-12-26-17)23-5-7-24(8-6-23)18-20-10-15(11-21-18)27(2,19)25/h4*3-4,9-13,19H,5-8H2,1-2H3/t2*13-,27+;2*13-,27-/m1010/s1
• InChIKey: UWIFALBWDGDEHT-IGSQXISYSA-N
• XLogP: 12.02
• TPSA: 344.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1610.20
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane?

The IUPAC name of [2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane (CID 161211761) is [2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane.

What is the SMILES notation for [2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane?

The canonical SMILES for [2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane is [H]N=[S@@](C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4scnc4c3)CC2)nc1.[H]N=[S@@](C)(=O)c1cnc(N2CCN([C@H](C)c3ccc4scnc4c3)CC2)nc1.[H]N=[S@](C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4scnc4c3)CC2)nc1.[H]N=[S@](C)(=O)c1cnc(N2CCN([C@H](C)c3ccc4scnc4c3)CC2)nc1.

What is the InChIKey of [2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane?

The InChIKey is UWIFALBWDGDEHT-IGSQXISYSA-N. The full InChI is InChI=1S/4C18H22N6OS2/c4*1-13(14-3-4-17-16(9-14)22-12-26-17)23-5-7-24(8-6-23)18-20-10-15(11-21-18)27(2,19)25/h4*3-4,9-13,19H,5-8H2,1-2H3/t2*13-,27+;2*13-,27-/m1010/s1.

What are the key properties of [2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane?

[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 1610.20 g/mol, XLogP of 12.02, 16 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 161211761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161211761 — identifiers, structure, computed properties (public domain)

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