N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-5-methoxy-N-methyl-1,3-benzothiazol-2-amine

C23H28FN3O2S — CID 14575762

IUPACN-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-5-methoxy-N-methyl-1,3-benzothiazol-2-amine
SMILESCOc1ccc2sc(N(C)C3CCN(CCCOc4cccc(F)c4)CC3)nc2c1
InChIInChI=1S/C23H28FN3O2S/c1-26(23-25-21-16-19(28-2)7-8-22(21)30-23)18-9-12-27(13-10-18)11-4-14-29-20-6-3-5-17(24)15-20/h3,5-8,15-16,18H,4,9-14H2,1-2H3
InChIKeyFJKMHUBLJOTYOW-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.81
Rot. Bonds8

About N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-5-methoxy-N-methyl-1,3-benzothiazol-2-amine

N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-5-methoxy-N-methyl-1,3-benzothiazol-2-amine (PubChem CID 14575762) has the molecular formula C23H28FN3O2S and a molecular weight of 429.56 g/mol. Its IUPAC name is N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-5-methoxy-N-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-5-methoxy-N-methyl-1,3-benzothiazol-2-amine
PubChem CID14575762
Molecular FormulaC23H28FN3O2S
Molecular Weight429.56 g/mol
Exact Mass429.19
IUPAC NameN-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-5-methoxy-N-methyl-1,3-benzothiazol-2-amine
SMILESCOc1ccc2sc(N(C)C3CCN(CCCOc4cccc(F)c4)CC3)nc2c1
InChIInChI=1S/C23H28FN3O2S/c1-26(23-25-21-16-19(28-2)7-8-22(21)30-23)18-9-12-27(13-10-18)11-4-14-29-20-6-3-5-17(24)15-20/h3,5-8,15-16,18H,4,9-14H2,1-2H3
InChIKeyFJKMHUBLJOTYOW-UHFFFAOYSA-N
XLogP4.81
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]-5-methoxy-N-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-5-methoxy-N-methyl-1,3-benzothiazol-2-amine (CID 14575762) is N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-5-methoxy-N-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-5-methoxy-N-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-5-methoxy-N-methyl-1,3-benzothiazol-2-amine is COc1ccc2sc(N(C)C3CCN(CCCOc4cccc(F)c4)CC3)nc2c1.
What is the InChIKey of N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-5-methoxy-N-methyl-1,3-benzothiazol-2-amine?
The InChIKey is FJKMHUBLJOTYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2S/c1-26(23-25-21-16-19(28-2)7-8-22(21)30-23)18-9-12-27(13-10-18)11-4-14-29-20-6-3-5-17(24)15-20/h3,5-8,15-16,18H,4,9-14H2,1-2H3.
What are the key properties of N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-5-methoxy-N-methyl-1,3-benzothiazol-2-amine?
N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-5-methoxy-N-methyl-1,3-benzothiazol-2-amine has a molecular weight of 429.56 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-5-methoxy-N-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 14575762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).