3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6,7-trimethoxy-2H-1,3-benzothiazol-2-amine

C24H32FN3O4S — CID 57132621

IUPAC3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6,7-trimethoxy-2H-1,3-benzothiazol-2-amine
SMILESCOc1cc2c(c(OC)c1OC)SC(N)N2CC1CCN(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C24H32FN3O4S/c1-29-20-14-19-23(22(31-3)21(20)30-2)33-24(26)28(19)15-16-8-10-27(11-9-16)12-13-32-18-6-4-17(25)5-7-18/h4-7,14,16,24H,8-13,15,26H2,1-3H3
InChIKeyVREDMYXVPLVCML-UHFFFAOYSA-N
MW477.60 g/mol
LogP3.80
Rot. Bonds9

About 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6,7-trimethoxy-2H-1,3-benzothiazol-2-amine

3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6,7-trimethoxy-2H-1,3-benzothiazol-2-amine (PubChem CID 57132621) has the molecular formula C24H32FN3O4S and a molecular weight of 477.60 g/mol. Its IUPAC name is 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6,7-trimethoxy-2H-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6,7-trimethoxy-2H-1,3-benzothiazol-2-amine
PubChem CID57132621
Molecular FormulaC24H32FN3O4S
Molecular Weight477.60 g/mol
Exact Mass477.21
IUPAC Name3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6,7-trimethoxy-2H-1,3-benzothiazol-2-amine
SMILESCOc1cc2c(c(OC)c1OC)SC(N)N2CC1CCN(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C24H32FN3O4S/c1-29-20-14-19-23(22(31-3)21(20)30-2)33-24(26)28(19)15-16-8-10-27(11-9-16)12-13-32-18-6-4-17(25)5-7-18/h4-7,14,16,24H,8-13,15,26H2,1-3H3
InChIKeyVREDMYXVPLVCML-UHFFFAOYSA-N
XLogP3.80
TPSA69.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6,7-trimethoxy-2H-1,3-benzothiazol-2-amine?
The IUPAC name of 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6,7-trimethoxy-2H-1,3-benzothiazol-2-amine (CID 57132621) is 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6,7-trimethoxy-2H-1,3-benzothiazol-2-amine.
What is the SMILES notation for 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6,7-trimethoxy-2H-1,3-benzothiazol-2-amine?
The canonical SMILES for 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6,7-trimethoxy-2H-1,3-benzothiazol-2-amine is COc1cc2c(c(OC)c1OC)SC(N)N2CC1CCN(CCOc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6,7-trimethoxy-2H-1,3-benzothiazol-2-amine?
The InChIKey is VREDMYXVPLVCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O4S/c1-29-20-14-19-23(22(31-3)21(20)30-2)33-24(26)28(19)15-16-8-10-27(11-9-16)12-13-32-18-6-4-17(25)5-7-18/h4-7,14,16,24H,8-13,15,26H2,1-3H3.
What are the key properties of 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6,7-trimethoxy-2H-1,3-benzothiazol-2-amine?
3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6,7-trimethoxy-2H-1,3-benzothiazol-2-amine has a molecular weight of 477.60 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6,7-trimethoxy-2H-1,3-benzothiazol-2-amine is sourced from PubChem (CID 57132621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).