4-[[4-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one

C23H28FN3O2S — CID 67729310

IUPAC4-[[4-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one
SMILESCN(c1cccc2sc(=O)[nH]c12)C1(CCCCOc2ccc(F)cc2)CCNCC1
InChIInChI=1S/C23H28FN3O2S/c1-27(19-5-4-6-20-21(19)26-22(28)30-20)23(12-14-25-15-13-23)11-2-3-16-29-18-9-7-17(24)8-10-18/h4-10,25H,2-3,11-16H2,1H3,(H,26,28)
InChIKeyBVKWLEFVXSDNDP-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.54
Rot. Bonds8

About 4-[[4-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one

4-[[4-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one (PubChem CID 67729310) has the molecular formula C23H28FN3O2S and a molecular weight of 429.56 g/mol. Its IUPAC name is 4-[[4-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-[[4-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one
PubChem CID67729310
Molecular FormulaC23H28FN3O2S
Molecular Weight429.56 g/mol
Exact Mass429.19
IUPAC Name4-[[4-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one
SMILESCN(c1cccc2sc(=O)[nH]c12)C1(CCCCOc2ccc(F)cc2)CCNCC1
InChIInChI=1S/C23H28FN3O2S/c1-27(19-5-4-6-20-21(19)26-22(28)30-20)23(12-14-25-15-13-23)11-2-3-16-29-18-9-7-17(24)8-10-18/h4-10,25H,2-3,11-16H2,1H3,(H,26,28)
InChIKeyBVKWLEFVXSDNDP-UHFFFAOYSA-N
XLogP4.54
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.54
H-Bond Donors ≤ 52
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 4-[[4-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-[[4-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one (CID 67729310) is 4-[[4-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-[[4-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-[[4-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one is CN(c1cccc2sc(=O)[nH]c12)C1(CCCCOc2ccc(F)cc2)CCNCC1.
What is the InChIKey of 4-[[4-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one?
The InChIKey is BVKWLEFVXSDNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2S/c1-27(19-5-4-6-20-21(19)26-22(28)30-20)23(12-14-25-15-13-23)11-2-3-16-29-18-9-7-17(24)8-10-18/h4-10,25H,2-3,11-16H2,1H3,(H,26,28).
What are the key properties of 4-[[4-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one?
4-[[4-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one has a molecular weight of 429.56 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67729310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).