6-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine

C24H25N5OS — CID 123779226

About 6-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine

6-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (PubChem CID 123779226) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 6-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 6-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
• PubChem CID: 123779226
• Molecular Formula: C24H25N5OS
• Molecular Weight: 431.57 g/mol
• Exact Mass: 431.18
• IUPAC Name: 6-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
• SMILES: CN1CCN(Cc2ccc(-c3cc(Oc4ccc5nc(N)sc5c4)ccn3)cc2)CC1
• InChI: InChI=1S/C24H25N5OS/c1-28-10-12-29(13-11-28)16-17-2-4-18(5-3-17)22-14-20(8-9-26-22)30-19-6-7-21-23(15-19)31-24(25)27-21/h2-9,14-15H,10-13,16H2,1H3,(H2,25,27)
• InChIKey: WCIXFIGTSNAOAY-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 67.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.57
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?

The IUPAC name of 6-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (CID 123779226) is 6-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.

What is the SMILES notation for 6-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?

The canonical SMILES for 6-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is CN1CCN(Cc2ccc(-c3cc(Oc4ccc5nc(N)sc5c4)ccn3)cc2)CC1.

What is the InChIKey of 6-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?

The InChIKey is WCIXFIGTSNAOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-28-10-12-29(13-11-28)16-17-2-4-18(5-3-17)22-14-20(8-9-26-22)30-19-6-7-21-23(15-19)31-24(25)27-21/h2-9,14-15H,10-13,16H2,1H3,(H2,25,27).

What are the key properties of 6-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?

6-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine has a molecular weight of 431.57 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 123779226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).