3-[[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine

C22H29N3O2S — CID 57269963

IUPAC3-[[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
SMILESCOc1ccccc1OCCN1CCC(CN2c3ccccc3SC2N)CC1
InChIInChI=1S/C22H29N3O2S/c1-26-19-7-3-4-8-20(19)27-15-14-24-12-10-17(11-13-24)16-25-18-6-2-5-9-21(18)28-22(25)23/h2-9,17,22H,10-16,23H2,1H3
InChIKeyWJVXWDCIYKDIJF-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.64
Rot. Bonds7

About 3-[[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine

3-[[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine (PubChem CID 57269963) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 3-[[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name3-[[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
PubChem CID57269963
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name3-[[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
SMILESCOc1ccccc1OCCN1CCC(CN2c3ccccc3SC2N)CC1
InChIInChI=1S/C22H29N3O2S/c1-26-19-7-3-4-8-20(19)27-15-14-24-12-10-17(11-13-24)16-25-18-6-2-5-9-21(18)28-22(25)23/h2-9,17,22H,10-16,23H2,1H3
InChIKeyWJVXWDCIYKDIJF-UHFFFAOYSA-N
XLogP3.64
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
The IUPAC name of 3-[[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine (CID 57269963) is 3-[[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine.
What is the SMILES notation for 3-[[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
The canonical SMILES for 3-[[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine is COc1ccccc1OCCN1CCC(CN2c3ccccc3SC2N)CC1.
What is the InChIKey of 3-[[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
The InChIKey is WJVXWDCIYKDIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-26-19-7-3-4-8-20(19)27-15-14-24-12-10-17(11-13-24)16-25-18-6-2-5-9-21(18)28-22(25)23/h2-9,17,22H,10-16,23H2,1H3.
What are the key properties of 3-[[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
3-[[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine has a molecular weight of 399.56 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine is sourced from PubChem (CID 57269963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).