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

C114H144N36O6S12 — CID 161159287

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

[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane (PubChem CID 161159287) has the molecular formula C114H144N36O6S12 and a molecular weight of 2499.46 g/mol. Its IUPAC name is [2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: [2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane
• PubChem CID: 161159287
• Molecular Formula: C114H144N36O6S12
• Molecular Weight: 2499.46 g/mol
• Exact Mass: 2496.87
• IUPAC Name: [2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane
• SMILES: CN=[S@@](C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4scnc4c3)CC2)nc1.CN=[S@@](C)(=O)c1cnc(N2CCN([C@H](C)c3ccc4scnc4c3)CC2)nc1.CN=[S@](C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4scnc4c3)CC2)nc1.CN=[S@](C)(=O)c1cnc(N2CCN([C@H](C)c3ccc4scnc4c3)CC2)nc1.[H]N=[S@@](=O)(CC)c1cnc(N2CCN([C@H](C)c3ccc4scnc4c3)CC2)nc1.[H]N=[S@](=O)(CC)c1cnc(N2CCN([C@H](C)c3ccc4scnc4c3)CC2)nc1
• InChI: InChI=1S/6C19H24N6OS2/c4*1-14(15-4-5-18-17(10-15)23-13-27-18)24-6-8-25(9-7-24)19-21-11-16(12-22-19)28(3,26)20-2;2*1-3-28(20,26)16-11-21-19(22-12-16)25-8-6-24(7-9-25)14(2)15-4-5-18-17(10-15)23-13-27-18/h4*4-5,10-14H,6-9H2,1-3H3;2*4-5,10-14,20H,3,6-9H2,1-2H3/t2*14-,28+;2*14-,28-;14-,28+;14-,28-/m101011/s1
• InChIKey: UPSGQBZXBCOUAH-GJCMYHNHSA-N
• XLogP: 19.01
• TPSA: 470.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 48
• Rotatable Bonds: 26
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2499.46
LogP ≤ 5	19.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

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

The IUPAC name of [2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane (CID 161159287) is [2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane.

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

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

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

The InChIKey is UPSGQBZXBCOUAH-GJCMYHNHSA-N. The full InChI is InChI=1S/6C19H24N6OS2/c4*1-14(15-4-5-18-17(10-15)23-13-27-18)24-6-8-25(9-7-24)19-21-11-16(12-22-19)28(3,26)20-2;2*1-3-28(20,26)16-11-21-19(22-12-16)25-8-6-24(7-9-25)14(2)15-4-5-18-17(10-15)23-13-27-18/h4*4-5,10-14H,6-9H2,1-3H3;2*4-5,10-14,20H,3,6-9H2,1-2H3/t2*14-,28+;2*14-,28-;14-,28+;14-,28-/m101011/s1.

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

[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane has a molecular weight of 2499.46 g/mol, XLogP of 19.01, 26 rotatable bonds, 2 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane;[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylimino-oxo-λ6-sulfane is sourced from PubChem (CID 161159287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).