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

C23H30FN3O3S — CID 57047890

IUPAC3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-1,3-benzothiazol-2-amine
SMILESCOc1cc2c(cc1OC)N(CC1CCN(CCOc3ccc(F)cc3)CC1)C(N)S2
InChIInChI=1S/C23H30FN3O3S/c1-28-20-13-19-22(14-21(20)29-2)31-23(25)27(19)15-16-7-9-26(10-8-16)11-12-30-18-5-3-17(24)4-6-18/h3-6,13-14,16,23H,7-12,15,25H2,1-2H3
InChIKeyIFWXWNUTYQOBHT-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.79
Rot. Bonds8

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

3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-1,3-benzothiazol-2-amine (PubChem CID 57047890) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-1,3-benzothiazol-2-amine
PubChem CID57047890
Molecular FormulaC23H30FN3O3S
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC Name3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-1,3-benzothiazol-2-amine
SMILESCOc1cc2c(cc1OC)N(CC1CCN(CCOc3ccc(F)cc3)CC1)C(N)S2
InChIInChI=1S/C23H30FN3O3S/c1-28-20-13-19-22(14-21(20)29-2)31-23(25)27(19)15-16-7-9-26(10-8-16)11-12-30-18-5-3-17(24)4-6-18/h3-6,13-14,16,23H,7-12,15,25H2,1-2H3
InChIKeyIFWXWNUTYQOBHT-UHFFFAOYSA-N
XLogP3.79
TPSA60.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,7-dimethoxy-2H-1,3-benzothiazol-2-amine
CID 57082306
3-[[1-[2-(4-fluorophenoxy)ethyl]-3-methylpiperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
CID 57104684
3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6,7-trimethoxy-2H-1,3-benzothiazol-2-amine
CID 57132621
3-[[1-[3-(4-fluoro-2-phenylmethoxyphenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
CID 57181926
3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
CID 57182826
3-[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]ethyl]-5,7-dimethoxy-2H-1,3-benzothiazol-2-amine
CID 57188412
3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-4-fluoro-2H-1,3-benzothiazol-2-amine
CID 57304718
3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-6-fluoro-2H-1,3-benzothiazol-2-amine
CID 57312690
2-(4-Fluorophenyl)-5,6-dimethoxy-2,3-dihydro-1,3-benzothiazole
CID 143479590
5-(2-Fluoroethoxy)-6-methoxy-2,3-dihydro-1,3-benzothiazol-2-amine
CID 145181360
1-[(4-Fluorophenyl)methyl]-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea
CID 60214834
3-[[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
CID 70353248

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-1,3-benzothiazol-2-amine?
The IUPAC name of 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-1,3-benzothiazol-2-amine (CID 57047890) is 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-1,3-benzothiazol-2-amine.
What is the SMILES notation for 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-1,3-benzothiazol-2-amine?
The canonical SMILES for 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-1,3-benzothiazol-2-amine is COc1cc2c(cc1OC)N(CC1CCN(CCOc3ccc(F)cc3)CC1)C(N)S2.
What is the InChIKey of 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-1,3-benzothiazol-2-amine?
The InChIKey is IFWXWNUTYQOBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-28-20-13-19-22(14-21(20)29-2)31-23(25)27(19)15-16-7-9-26(10-8-16)11-12-30-18-5-3-17(24)4-6-18/h3-6,13-14,16,23H,7-12,15,25H2,1-2H3.
What are the key properties of 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-1,3-benzothiazol-2-amine?
3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-1,3-benzothiazol-2-amine has a molecular weight of 447.58 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-1,3-benzothiazol-2-amine is sourced from PubChem (CID 57047890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).