N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine

C23H28FN3OS — CID 14576004

IUPACN-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine
SMILESCN(c1nc2ccccc2s1)C1CCCN(CCCCOc2ccc(F)cc2)C1
InChIInChI=1S/C23H28FN3OS/c1-26(23-25-21-8-2-3-9-22(21)29-23)19-7-6-15-27(17-19)14-4-5-16-28-20-12-10-18(24)11-13-20/h2-3,8-13,19H,4-7,14-17H2,1H3
InChIKeyWGHLFMWFYBRIJV-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.20
Rot. Bonds8

About N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine

N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine (PubChem CID 14576004) has the molecular formula C23H28FN3OS and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine
PubChem CID14576004
Molecular FormulaC23H28FN3OS
Molecular Weight413.56 g/mol
Exact Mass413.19
IUPAC NameN-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine
SMILESCN(c1nc2ccccc2s1)C1CCCN(CCCCOc2ccc(F)cc2)C1
InChIInChI=1S/C23H28FN3OS/c1-26(23-25-21-8-2-3-9-22(21)29-23)19-7-6-15-27(17-19)14-4-5-16-28-20-12-10-18(24)11-13-20/h2-3,8-13,19H,4-7,14-17H2,1H3
InChIKeyWGHLFMWFYBRIJV-UHFFFAOYSA-N
XLogP5.20
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine (CID 14576004) is N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine is CN(c1nc2ccccc2s1)C1CCCN(CCCCOc2ccc(F)cc2)C1.
What is the InChIKey of N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine?
The InChIKey is WGHLFMWFYBRIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3OS/c1-26(23-25-21-8-2-3-9-22(21)29-23)19-7-6-15-27(17-19)14-4-5-16-28-20-12-10-18(24)11-13-20/h2-3,8-13,19H,4-7,14-17H2,1H3.
What are the key properties of N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine?
N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine has a molecular weight of 413.56 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 14576004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).