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

C24H25N5OS — CID 123779226

IUPAC6-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESCN1CCN(Cc2ccc(-c3cc(Oc4ccc5nc(N)sc5c4)ccn3)cc2)CC1
InChIInChI=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)
InChIKeyWCIXFIGTSNAOAY-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.48
Rot. Bonds5

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 Name6-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
PubChem CID123779226
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name6-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESCN1CCN(Cc2ccc(-c3cc(Oc4ccc5nc(N)sc5c4)ccn3)cc2)CC1
InChIInChI=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)
InChIKeyWCIXFIGTSNAOAY-UHFFFAOYSA-N
XLogP4.48
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).