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

C24H32FN3O3S — CID 57188412

IUPAC3-[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]ethyl]-5,7-dimethoxy-2H-1,3-benzothiazol-2-amine
SMILESCOc1cc(OC)c2c(c1)N(CCC1CCN(CCOc3ccc(F)cc3)CC1)C(N)S2
InChIInChI=1S/C24H32FN3O3S/c1-29-20-15-21-23(22(16-20)30-2)32-24(26)28(21)12-9-17-7-10-27(11-8-17)13-14-31-19-5-3-18(25)4-6-19/h3-6,15-17,24H,7-14,26H2,1-2H3
InChIKeyMDZKWHPVBBYJJF-UHFFFAOYSA-N
MW461.60 g/mol
LogP4.18
Rot. Bonds9

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

3-[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]ethyl]-5,7-dimethoxy-2H-1,3-benzothiazol-2-amine (PubChem CID 57188412) has the molecular formula C24H32FN3O3S and a molecular weight of 461.60 g/mol. Its IUPAC name is 3-[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]ethyl]-5,7-dimethoxy-2H-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name3-[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]ethyl]-5,7-dimethoxy-2H-1,3-benzothiazol-2-amine
PubChem CID57188412
Molecular FormulaC24H32FN3O3S
Molecular Weight461.60 g/mol
Exact Mass461.21
IUPAC Name3-[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]ethyl]-5,7-dimethoxy-2H-1,3-benzothiazol-2-amine
SMILESCOc1cc(OC)c2c(c1)N(CCC1CCN(CCOc3ccc(F)cc3)CC1)C(N)S2
InChIInChI=1S/C24H32FN3O3S/c1-29-20-15-21-23(22(16-20)30-2)32-24(26)28(21)12-9-17-7-10-27(11-8-17)13-14-31-19-5-3-18(25)4-6-19/h3-6,15-17,24H,7-14,26H2,1-2H3
InChIKeyMDZKWHPVBBYJJF-UHFFFAOYSA-N
XLogP4.18
TPSA60.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]ethyl]-5,7-dimethoxy-2H-1,3-benzothiazol-2-amine?
The IUPAC name of 3-[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]ethyl]-5,7-dimethoxy-2H-1,3-benzothiazol-2-amine (CID 57188412) is 3-[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]ethyl]-5,7-dimethoxy-2H-1,3-benzothiazol-2-amine.
What is the SMILES notation for 3-[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]ethyl]-5,7-dimethoxy-2H-1,3-benzothiazol-2-amine?
The canonical SMILES for 3-[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]ethyl]-5,7-dimethoxy-2H-1,3-benzothiazol-2-amine is COc1cc(OC)c2c(c1)N(CCC1CCN(CCOc3ccc(F)cc3)CC1)C(N)S2.
What is the InChIKey of 3-[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]ethyl]-5,7-dimethoxy-2H-1,3-benzothiazol-2-amine?
The InChIKey is MDZKWHPVBBYJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O3S/c1-29-20-15-21-23(22(16-20)30-2)32-24(26)28(21)12-9-17-7-10-27(11-8-17)13-14-31-19-5-3-18(25)4-6-19/h3-6,15-17,24H,7-14,26H2,1-2H3.
What are the key properties of 3-[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]ethyl]-5,7-dimethoxy-2H-1,3-benzothiazol-2-amine?
3-[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]ethyl]-5,7-dimethoxy-2H-1,3-benzothiazol-2-amine has a molecular weight of 461.60 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]ethyl]-5,7-dimethoxy-2H-1,3-benzothiazol-2-amine is sourced from PubChem (CID 57188412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).