2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol

C19H26FN3O2S — CID 51634578

IUPAC2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3cnc(C)s3)C[C@@H]2CCO)c(F)c1
InChIInChI=1S/C19H26FN3O2S/c1-14-21-10-18(26-14)13-22-6-7-23(16(12-22)5-8-24)11-15-3-4-17(25-2)9-19(15)20/h3-4,9-10,16,24H,5-8,11-13H2,1-2H3/t16-/m0/s1
InChIKeyYHLRAWAGUFXWGY-INIZCTEOSA-N
MW379.50 g/mol
LogP2.67
Rot. Bonds7

About 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol

2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 51634578) has the molecular formula C19H26FN3O2S and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol
PubChem CID51634578
Molecular FormulaC19H26FN3O2S
Molecular Weight379.50 g/mol
Exact Mass379.17
IUPAC Name2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3cnc(C)s3)C[C@@H]2CCO)c(F)c1
InChIInChI=1S/C19H26FN3O2S/c1-14-21-10-18(26-14)13-22-6-7-23(16(12-22)5-8-24)11-15-3-4-17(25-2)9-19(15)20/h3-4,9-10,16,24H,5-8,11-13H2,1-2H3/t16-/m0/s1
InChIKeyYHLRAWAGUFXWGY-INIZCTEOSA-N
XLogP2.67
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol (CID 51634578) is 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol is COc1ccc(CN2CCN(Cc3cnc(C)s3)C[C@@H]2CCO)c(F)c1.
What is the InChIKey of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol?
The InChIKey is YHLRAWAGUFXWGY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26FN3O2S/c1-14-21-10-18(26-14)13-22-6-7-23(16(12-22)5-8-24)11-15-3-4-17(25-2)9-19(15)20/h3-4,9-10,16,24H,5-8,11-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol?
2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 379.50 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 51634578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).