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

C22H26FN3OS — CID 14575963

IUPACN-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine
SMILESCn1/c(=N/C2CCN(CCCOc3cccc(F)c3)CC2)sc2ccccc21
InChIInChI=1S/C22H26FN3OS/c1-25-20-8-2-3-9-21(20)28-22(25)24-18-10-13-26(14-11-18)12-5-15-27-19-7-4-6-17(23)16-19/h2-4,6-9,16,18H,5,10-15H2,1H3/b24-22-
InChIKeyQCEFOZYOKBLMGQ-GYHWCHFESA-N
MW399.54 g/mol
LogP4.21
Rot. Bonds6

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

N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine (PubChem CID 14575963) has the molecular formula C22H26FN3OS and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine.

Molecular Properties

Compound NameN-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine
PubChem CID14575963
Molecular FormulaC22H26FN3OS
Molecular Weight399.54 g/mol
Exact Mass399.18
IUPAC NameN-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine
SMILESCn1/c(=N/C2CCN(CCCOc3cccc(F)c3)CC2)sc2ccccc21
InChIInChI=1S/C22H26FN3OS/c1-25-20-8-2-3-9-21(20)28-22(25)24-18-10-13-26(14-11-18)12-5-15-27-19-7-4-6-17(23)16-19/h2-4,6-9,16,18H,5,10-15H2,1H3/b24-22-
InChIKeyQCEFOZYOKBLMGQ-GYHWCHFESA-N
XLogP4.21
TPSA29.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.21
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-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine?
The IUPAC name of N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine (CID 14575963) is N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine.
What is the SMILES notation for N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine?
The canonical SMILES for N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine is Cn1/c(=N/C2CCN(CCCOc3cccc(F)c3)CC2)sc2ccccc21.
What is the InChIKey of N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine?
The InChIKey is QCEFOZYOKBLMGQ-GYHWCHFESA-N. The full InChI is InChI=1S/C22H26FN3OS/c1-25-20-8-2-3-9-21(20)28-22(25)24-18-10-13-26(14-11-18)12-5-15-27-19-7-4-6-17(23)16-19/h2-4,6-9,16,18H,5,10-15H2,1H3/b24-22-.
What are the key properties of N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine?
N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine has a molecular weight of 399.54 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine is sourced from PubChem (CID 14575963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).