[4-(4-chlorophenoxy)piperidin-1-yl]-[2-fluoro-4-(1,3-thiazol-2-ylamino)phenyl]methanone

C21H19ClFN3O2S — CID 166338936

IUPAC[4-(4-chlorophenoxy)piperidin-1-yl]-[2-fluoro-4-(1,3-thiazol-2-ylamino)phenyl]methanone
SMILESO=C(c1ccc(Nc2nccs2)cc1F)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H19ClFN3O2S/c22-14-1-4-16(5-2-14)28-17-7-10-26(11-8-17)20(27)18-6-3-15(13-19(18)23)25-21-24-9-12-29-21/h1-6,9,12-13,17H,7-8,10-11H2,(H,24,25)
InChIKeyZWHWUBSMBXEYTK-UHFFFAOYSA-N
MW431.92 g/mol
LogP5.36
Rot. Bonds5

About [4-(4-chlorophenoxy)piperidin-1-yl]-[2-fluoro-4-(1,3-thiazol-2-ylamino)phenyl]methanone

[4-(4-chlorophenoxy)piperidin-1-yl]-[2-fluoro-4-(1,3-thiazol-2-ylamino)phenyl]methanone (PubChem CID 166338936) has the molecular formula C21H19ClFN3O2S and a molecular weight of 431.92 g/mol. Its IUPAC name is [4-(4-chlorophenoxy)piperidin-1-yl]-[2-fluoro-4-(1,3-thiazol-2-ylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenoxy)piperidin-1-yl]-[2-fluoro-4-(1,3-thiazol-2-ylamino)phenyl]methanone
PubChem CID166338936
Molecular FormulaC21H19ClFN3O2S
Molecular Weight431.92 g/mol
Exact Mass431.09
IUPAC Name[4-(4-chlorophenoxy)piperidin-1-yl]-[2-fluoro-4-(1,3-thiazol-2-ylamino)phenyl]methanone
SMILESO=C(c1ccc(Nc2nccs2)cc1F)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H19ClFN3O2S/c22-14-1-4-16(5-2-14)28-17-7-10-26(11-8-17)20(27)18-6-3-15(13-19(18)23)25-21-24-9-12-29-21/h1-6,9,12-13,17H,7-8,10-11H2,(H,24,25)
InChIKeyZWHWUBSMBXEYTK-UHFFFAOYSA-N
XLogP5.36
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenoxy)piperidin-1-yl]-[2-fluoro-4-(1,3-thiazol-2-ylamino)phenyl]methanone?
The IUPAC name of [4-(4-chlorophenoxy)piperidin-1-yl]-[2-fluoro-4-(1,3-thiazol-2-ylamino)phenyl]methanone (CID 166338936) is [4-(4-chlorophenoxy)piperidin-1-yl]-[2-fluoro-4-(1,3-thiazol-2-ylamino)phenyl]methanone.
What is the SMILES notation for [4-(4-chlorophenoxy)piperidin-1-yl]-[2-fluoro-4-(1,3-thiazol-2-ylamino)phenyl]methanone?
The canonical SMILES for [4-(4-chlorophenoxy)piperidin-1-yl]-[2-fluoro-4-(1,3-thiazol-2-ylamino)phenyl]methanone is O=C(c1ccc(Nc2nccs2)cc1F)N1CCC(Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenoxy)piperidin-1-yl]-[2-fluoro-4-(1,3-thiazol-2-ylamino)phenyl]methanone?
The InChIKey is ZWHWUBSMBXEYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2S/c22-14-1-4-16(5-2-14)28-17-7-10-26(11-8-17)20(27)18-6-3-15(13-19(18)23)25-21-24-9-12-29-21/h1-6,9,12-13,17H,7-8,10-11H2,(H,24,25).
What are the key properties of [4-(4-chlorophenoxy)piperidin-1-yl]-[2-fluoro-4-(1,3-thiazol-2-ylamino)phenyl]methanone?
[4-(4-chlorophenoxy)piperidin-1-yl]-[2-fluoro-4-(1,3-thiazol-2-ylamino)phenyl]methanone has a molecular weight of 431.92 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenoxy)piperidin-1-yl]-[2-fluoro-4-(1,3-thiazol-2-ylamino)phenyl]methanone is sourced from PubChem (CID 166338936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).