4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(4-phenylpiperazin-1-yl)methyl]phenol

C25H25N3O2S — CID 155806753

IUPAC4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(4-phenylpiperazin-1-yl)methyl]phenol
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2CCN(c3ccccc3)CC2)c1O
InChIInChI=1S/C25H25N3O2S/c1-30-22-16-18(25-26-21-9-5-6-10-23(21)31-25)15-19(24(22)29)17-27-11-13-28(14-12-27)20-7-3-2-4-8-20/h2-10,15-16,29H,11-14,17H2,1H3
InChIKeyCVGLQQRJSXPZQZ-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.00
Rot. Bonds5

About 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(4-phenylpiperazin-1-yl)methyl]phenol

4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(4-phenylpiperazin-1-yl)methyl]phenol (PubChem CID 155806753) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(4-phenylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(4-phenylpiperazin-1-yl)methyl]phenol
PubChem CID155806753
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(4-phenylpiperazin-1-yl)methyl]phenol
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2CCN(c3ccccc3)CC2)c1O
InChIInChI=1S/C25H25N3O2S/c1-30-22-16-18(25-26-21-9-5-6-10-23(21)31-25)15-19(24(22)29)17-27-11-13-28(14-12-27)20-7-3-2-4-8-20/h2-10,15-16,29H,11-14,17H2,1H3
InChIKeyCVGLQQRJSXPZQZ-UHFFFAOYSA-N
XLogP5.00
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(4-phenylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(4-phenylpiperazin-1-yl)methyl]phenol (CID 155806753) is 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(4-phenylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(4-phenylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(4-phenylpiperazin-1-yl)methyl]phenol is COc1cc(-c2nc3ccccc3s2)cc(CN2CCN(c3ccccc3)CC2)c1O.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(4-phenylpiperazin-1-yl)methyl]phenol?
The InChIKey is CVGLQQRJSXPZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-30-22-16-18(25-26-21-9-5-6-10-23(21)31-25)15-19(24(22)29)17-27-11-13-28(14-12-27)20-7-3-2-4-8-20/h2-10,15-16,29H,11-14,17H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(4-phenylpiperazin-1-yl)methyl]phenol?
4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(4-phenylpiperazin-1-yl)methyl]phenol has a molecular weight of 431.56 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(4-phenylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 155806753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).