4-(1,3-benzothiazol-2-yl)-2-[[[6-[[(6-ethyl-2-pyridinyl)methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]methyl]-6-methoxyphenol

C32H35N5O2S — CID 136952963

IUPAC4-(1,3-benzothiazol-2-yl)-2-[[[6-[[(6-ethyl-2-pyridinyl)methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]methyl]-6-methoxyphenol
SMILESCCc1cccc(CN(C)Cc2cccc(CN(C)Cc3cc(-c4nc5ccccc5s4)cc(OC)c3O)n2)n1
InChIInChI=1S/C32H35N5O2S/c1-5-24-10-8-11-25(33-24)20-37(3)21-27-13-9-12-26(34-27)19-36(2)18-23-16-22(17-29(39-4)31(23)38)32-35-28-14-6-7-15-30(28)40-32/h6-17,38H,5,18-21H2,1-4H3
InChIKeyDISZNQLYMLYAIG-UHFFFAOYSA-N
MW553.73 g/mol
LogP6.29
Rot. Bonds11

About 4-(1,3-benzothiazol-2-yl)-2-[[[6-[[(6-ethyl-2-pyridinyl)methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]methyl]-6-methoxyphenol

4-(1,3-benzothiazol-2-yl)-2-[[[6-[[(6-ethyl-2-pyridinyl)methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]methyl]-6-methoxyphenol (PubChem CID 136952963) has the molecular formula C32H35N5O2S and a molecular weight of 553.73 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-2-[[[6-[[(6-ethyl-2-pyridinyl)methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-2-[[[6-[[(6-ethyl-2-pyridinyl)methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]methyl]-6-methoxyphenol
PubChem CID136952963
Molecular FormulaC32H35N5O2S
Molecular Weight553.73 g/mol
Exact Mass553.25
IUPAC Name4-(1,3-benzothiazol-2-yl)-2-[[[6-[[(6-ethyl-2-pyridinyl)methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]methyl]-6-methoxyphenol
SMILESCCc1cccc(CN(C)Cc2cccc(CN(C)Cc3cc(-c4nc5ccccc5s4)cc(OC)c3O)n2)n1
InChIInChI=1S/C32H35N5O2S/c1-5-24-10-8-11-25(33-24)20-37(3)21-27-13-9-12-26(34-27)19-36(2)18-23-16-22(17-29(39-4)31(23)38)32-35-28-14-6-7-15-30(28)40-32/h6-17,38H,5,18-21H2,1-4H3
InChIKeyDISZNQLYMLYAIG-UHFFFAOYSA-N
XLogP6.29
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[[6-[[(6-ethyl-2-pyridinyl)methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]methyl]-6-methoxyphenol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-[[[6-[[(6-ethyl-2-pyridinyl)methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]methyl]-6-methoxyphenol (CID 136952963) is 4-(1,3-benzothiazol-2-yl)-2-[[[6-[[(6-ethyl-2-pyridinyl)methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]methyl]-6-methoxyphenol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-2-[[[6-[[(6-ethyl-2-pyridinyl)methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]methyl]-6-methoxyphenol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-2-[[[6-[[(6-ethyl-2-pyridinyl)methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]methyl]-6-methoxyphenol is CCc1cccc(CN(C)Cc2cccc(CN(C)Cc3cc(-c4nc5ccccc5s4)cc(OC)c3O)n2)n1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-2-[[[6-[[(6-ethyl-2-pyridinyl)methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]methyl]-6-methoxyphenol?
The InChIKey is DISZNQLYMLYAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O2S/c1-5-24-10-8-11-25(33-24)20-37(3)21-27-13-9-12-26(34-27)19-36(2)18-23-16-22(17-29(39-4)31(23)38)32-35-28-14-6-7-15-30(28)40-32/h6-17,38H,5,18-21H2,1-4H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-2-[[[6-[[(6-ethyl-2-pyridinyl)methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]methyl]-6-methoxyphenol?
4-(1,3-benzothiazol-2-yl)-2-[[[6-[[(6-ethyl-2-pyridinyl)methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]methyl]-6-methoxyphenol has a molecular weight of 553.73 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-2-[[[6-[[(6-ethyl-2-pyridinyl)methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]methyl]-6-methoxyphenol is sourced from PubChem (CID 136952963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).