Methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane

C₂₂H₃₀N₆OS₂ — CID 142413936

About Methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane

Methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane (PubChem CID 142413936) has the molecular formula C₂₂H₃₀N₆OS₂ and a molecular weight of 458.66 g/mol. Its IUPAC name is methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane.

Molecular Properties

• Compound Name: Methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane
• PubChem CID: 142413936
• Molecular Formula: C₂₂H₃₀N₆OS₂
• Molecular Weight: 458.66 g/mol
• Exact Mass: 458.19
• IUPAC Name: methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane
• SMILES: Cc1nc2cc(C(C)N3CCN(c4ncc(S(C)(=O)=NC(C)C)cn4)CC3)ccc2s1
• InChI: InChI=1S/C22H30N6OS2/c1-15(2)26-31(5,29)19-13-23-22(24-14-19)28-10-8-27(9-11-28)16(3)18-6-7-21-20(12-18)25-17(4)30-21/h6-7,12-16H,8-11H2,1-5H3
• InChIKey: MGIILJHVBLEILM-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 74.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.66
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane?

The IUPAC name of Methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane (CID 142413936) is methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane.

What is the SMILES notation for Methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane?

The canonical SMILES for Methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane is Cc1nc2cc(C(C)N3CCN(c4ncc(S(C)(=O)=NC(C)C)cn4)CC3)ccc2s1.

What is the InChIKey of Methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane?

The InChIKey is MGIILJHVBLEILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6OS2/c1-15(2)26-31(5,29)19-13-23-22(24-14-19)28-10-8-27(9-11-28)16(3)18-6-7-21-20(12-18)25-17(4)30-21/h6-7,12-16H,8-11H2,1-5H3.

What are the key properties of Methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane?

Methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane has a molecular weight of 458.66 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propan-2-ylimino-λ6-sulfane is sourced from PubChem (CID 142413936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142413936 — identifiers, structure, computed properties (public domain)

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