[(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone

C24H25FN2O2S — CID 122184039

IUPAC[(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCCC[C@H]2CCOc2ccc(F)cc2)c(-c2ccccc2)s1
InChIInChI=1S/C24H25FN2O2S/c1-17-26-22(23(30-17)18-7-3-2-4-8-18)24(28)27-15-6-5-9-20(27)14-16-29-21-12-10-19(25)11-13-21/h2-4,7-8,10-13,20H,5-6,9,14-16H2,1H3/t20-/m0/s1
InChIKeyVDPZWYVAUUMDAS-FQEVSTJZSA-N
MW424.54 g/mol
LogP5.72
Rot. Bonds6

About [(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone

[(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 122184039) has the molecular formula C24H25FN2O2S and a molecular weight of 424.54 g/mol. Its IUPAC name is [(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID122184039
Molecular FormulaC24H25FN2O2S
Molecular Weight424.54 g/mol
Exact Mass424.16
IUPAC Name[(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCCC[C@H]2CCOc2ccc(F)cc2)c(-c2ccccc2)s1
InChIInChI=1S/C24H25FN2O2S/c1-17-26-22(23(30-17)18-7-3-2-4-8-18)24(28)27-15-6-5-9-20(27)14-16-29-21-12-10-19(25)11-13-21/h2-4,7-8,10-13,20H,5-6,9,14-16H2,1H3/t20-/m0/s1
InChIKeyVDPZWYVAUUMDAS-FQEVSTJZSA-N
XLogP5.72
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (CID 122184039) is [(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCCC[C@H]2CCOc2ccc(F)cc2)c(-c2ccccc2)s1.
What is the InChIKey of [(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is VDPZWYVAUUMDAS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25FN2O2S/c1-17-26-22(23(30-17)18-7-3-2-4-8-18)24(28)27-15-6-5-9-20(27)14-16-29-21-12-10-19(25)11-13-21/h2-4,7-8,10-13,20H,5-6,9,14-16H2,1H3/t20-/m0/s1.
What are the key properties of [(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
[(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 424.54 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 122184039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).