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

C22H28FN3OS — CID 57104684

IUPAC3-[[1-[2-(4-fluorophenoxy)ethyl]-3-methylpiperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
SMILESCC1CN(CCOc2ccc(F)cc2)CCC1CN1c2ccccc2SC1N
InChIInChI=1S/C22H28FN3OS/c1-16-14-25(12-13-27-19-8-6-18(23)7-9-19)11-10-17(16)15-26-20-4-2-3-5-21(20)28-22(26)24/h2-9,16-17,22H,10-15,24H2,1H3
InChIKeyBQJXRBYBQRFPAY-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.02
Rot. Bonds6

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

3-[[1-[2-(4-fluorophenoxy)ethyl]-3-methylpiperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine (PubChem CID 57104684) has the molecular formula C22H28FN3OS and a molecular weight of 401.55 g/mol. Its IUPAC name is 3-[[1-[2-(4-fluorophenoxy)ethyl]-3-methylpiperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name3-[[1-[2-(4-fluorophenoxy)ethyl]-3-methylpiperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
PubChem CID57104684
Molecular FormulaC22H28FN3OS
Molecular Weight401.55 g/mol
Exact Mass401.19
IUPAC Name3-[[1-[2-(4-fluorophenoxy)ethyl]-3-methylpiperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
SMILESCC1CN(CCOc2ccc(F)cc2)CCC1CN1c2ccccc2SC1N
InChIInChI=1S/C22H28FN3OS/c1-16-14-25(12-13-27-19-8-6-18(23)7-9-19)11-10-17(16)15-26-20-4-2-3-5-21(20)28-22(26)24/h2-9,16-17,22H,10-15,24H2,1H3
InChIKeyBQJXRBYBQRFPAY-UHFFFAOYSA-N
XLogP4.02
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(4-fluorophenoxy)ethyl]-3-methylpiperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
The IUPAC name of 3-[[1-[2-(4-fluorophenoxy)ethyl]-3-methylpiperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine (CID 57104684) is 3-[[1-[2-(4-fluorophenoxy)ethyl]-3-methylpiperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine.
What is the SMILES notation for 3-[[1-[2-(4-fluorophenoxy)ethyl]-3-methylpiperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
The canonical SMILES for 3-[[1-[2-(4-fluorophenoxy)ethyl]-3-methylpiperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine is CC1CN(CCOc2ccc(F)cc2)CCC1CN1c2ccccc2SC1N.
What is the InChIKey of 3-[[1-[2-(4-fluorophenoxy)ethyl]-3-methylpiperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
The InChIKey is BQJXRBYBQRFPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3OS/c1-16-14-25(12-13-27-19-8-6-18(23)7-9-19)11-10-17(16)15-26-20-4-2-3-5-21(20)28-22(26)24/h2-9,16-17,22H,10-15,24H2,1H3.
What are the key properties of 3-[[1-[2-(4-fluorophenoxy)ethyl]-3-methylpiperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
3-[[1-[2-(4-fluorophenoxy)ethyl]-3-methylpiperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine has a molecular weight of 401.55 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(4-fluorophenoxy)ethyl]-3-methylpiperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine is sourced from PubChem (CID 57104684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).