1-[2-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]piperidin-4-ol

C17H22FN3OS — CID 110905903

IUPAC1-[2-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]piperidin-4-ol
SMILESCc1ncc(CNCc2ccc(N3CCC(O)CC3)c(F)c2)s1
InChIInChI=1S/C17H22FN3OS/c1-12-20-11-15(23-12)10-19-9-13-2-3-17(16(18)8-13)21-6-4-14(22)5-7-21/h2-3,8,11,14,19,22H,4-7,9-10H2,1H3
InChIKeyIBULHAWELMIJSO-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.84
Rot. Bonds5

About 1-[2-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]piperidin-4-ol

1-[2-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]piperidin-4-ol (PubChem CID 110905903) has the molecular formula C17H22FN3OS and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]piperidin-4-ol
PubChem CID110905903
Molecular FormulaC17H22FN3OS
Molecular Weight335.45 g/mol
Exact Mass335.15
IUPAC Name1-[2-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]piperidin-4-ol
SMILESCc1ncc(CNCc2ccc(N3CCC(O)CC3)c(F)c2)s1
InChIInChI=1S/C17H22FN3OS/c1-12-20-11-15(23-12)10-19-9-13-2-3-17(16(18)8-13)21-6-4-14(22)5-7-21/h2-3,8,11,14,19,22H,4-7,9-10H2,1H3
InChIKeyIBULHAWELMIJSO-UHFFFAOYSA-N
XLogP2.84
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]piperidin-4-ol?
The IUPAC name of 1-[2-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]piperidin-4-ol (CID 110905903) is 1-[2-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]piperidin-4-ol?
The canonical SMILES for 1-[2-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]piperidin-4-ol is Cc1ncc(CNCc2ccc(N3CCC(O)CC3)c(F)c2)s1.
What is the InChIKey of 1-[2-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]piperidin-4-ol?
The InChIKey is IBULHAWELMIJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3OS/c1-12-20-11-15(23-12)10-19-9-13-2-3-17(16(18)8-13)21-6-4-14(22)5-7-21/h2-3,8,11,14,19,22H,4-7,9-10H2,1H3.
What are the key properties of 1-[2-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]piperidin-4-ol?
1-[2-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]piperidin-4-ol has a molecular weight of 335.45 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]piperidin-4-ol is sourced from PubChem (CID 110905903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).