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

C75H91N21O4S8 — CID 162004837

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

[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;bis([2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane);[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane (PubChem CID 162004837) has the molecular formula C75H91N21O4S8 and a molecular weight of 1607.23 g/mol. Its IUPAC name is [2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;bis([2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane);[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: [2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;bis([2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane);[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane
• PubChem CID: 162004837
• Molecular Formula: C75H91N21O4S8
• Molecular Weight: 1607.23 g/mol
• Exact Mass: 1605.53
• IUPAC Name: [2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;bis([2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane);[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane
• SMILES: C=S(C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4scnc4c3)CC2)nc1.C=S(C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4scnc4c3)CC2)nc1.C=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/3C19H23N5OS2.C18H22N6OS2/c3*1-14(15-4-5-18-17(10-15)22-13-26-18)23-6-8-24(9-7-23)19-20-11-16(12-21-19)27(2,3)25;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/h3*4-5,10-14H,2,6-9H2,1,3H3;3-4,9-13,19H,5-8H2,1-2H3/t3*14-,27?;13-,27-/m1001/s1
• InChIKey: YSRRPYHEJNAQSA-QQUXRNQSSA-N
• XLogP: 11.03
• TPSA: 272.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1607.23
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

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

The IUPAC name of [2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;bis([2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane);[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane (CID 162004837) is [2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;bis([2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane);[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-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]-imino-methyl-oxo-λ6-sulfane;bis([2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane);[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane?

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

The InChIKey is YSRRPYHEJNAQSA-QQUXRNQSSA-N. The full InChI is InChI=1S/3C19H23N5OS2.C18H22N6OS2/c3*1-14(15-4-5-18-17(10-15)22-13-26-18)23-6-8-24(9-7-23)19-20-11-16(12-21-19)27(2,3)25;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/h3*4-5,10-14H,2,6-9H2,1,3H3;3-4,9-13,19H,5-8H2,1-2H3/t3*14-,27?;13-,27-/m1001/s1.

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

[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;bis([2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane);[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane has a molecular weight of 1607.23 g/mol, XLogP of 11.03, 16 rotatable bonds, 1 hydrogen bond donors, and 29 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]-imino-methyl-oxo-λ6-sulfane;bis([2-[4-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane);[2-[4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 162004837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).