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

C19H24N6OS2 — CID 142414045

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

imino-methyl-[2-[4-[(1S)-1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane (PubChem CID 142414045) has the molecular formula C19H24N6OS2 and a molecular weight of 416.58 g/mol. Its IUPAC name is imino-methyl-[2-[4-[(1S)-1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: imino-methyl-[2-[4-[(1S)-1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane
• PubChem CID: 142414045
• Molecular Formula: C19H24N6OS2
• Molecular Weight: 416.58 g/mol
• Exact Mass: 416.15
• IUPAC Name: imino-methyl-[2-[4-[(1S)-1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane
• SMILES: [H]N=S(C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4sc(C)nc4c3)CC2)nc1
• InChI: InChI=1S/C19H24N6OS2/c1-13(15-4-5-18-17(10-15)23-14(2)27-18)24-6-8-25(9-7-24)19-21-11-16(12-22-19)28(3,20)26/h4-5,10-13,20H,6-9H2,1-3H3/t13-,28?/m0/s1
• InChIKey: RFNJEAKSVBJKCL-ICMNVNQKSA-N
• XLogP: 3.31
• TPSA: 86.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.58
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of imino-methyl-[2-[4-[(1S)-1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane (CID 142414045) is imino-methyl-[2-[4-[(1S)-1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane.

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

The canonical SMILES for imino-methyl-[2-[4-[(1S)-1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane is [H]N=S(C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4sc(C)nc4c3)CC2)nc1.

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

The InChIKey is RFNJEAKSVBJKCL-ICMNVNQKSA-N. The full InChI is InChI=1S/C19H24N6OS2/c1-13(15-4-5-18-17(10-15)23-14(2)27-18)24-6-8-25(9-7-24)19-21-11-16(12-22-19)28(3,20)26/h4-5,10-13,20H,6-9H2,1-3H3/t13-,28?/m0/s1.

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

imino-methyl-[2-[4-[(1S)-1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane has a molecular weight of 416.58 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for imino-methyl-[2-[4-[(1S)-1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane is sourced from PubChem (CID 142414045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).