(S)-[2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1,3-thiazol-2-yl)methanol

C23H26FN3O2S — CID 92593823

IUPAC(S)-[2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1,3-thiazol-2-yl)methanol
SMILESCCOc1ccc(CN2CCN(c3c(F)cccc3[C@H](O)c3nccs3)CC2)cc1
InChIInChI=1S/C23H26FN3O2S/c1-2-29-18-8-6-17(7-9-18)16-26-11-13-27(14-12-26)21-19(4-3-5-20(21)24)22(28)23-25-10-15-30-23/h3-10,15,22,28H,2,11-14,16H2,1H3/t22-/m0/s1
InChIKeyPKSGGBVAELICNF-QFIPXVFZSA-N
MW427.55 g/mol
LogP4.08
Rot. Bonds7

About (S)-[2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1,3-thiazol-2-yl)methanol

(S)-[2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1,3-thiazol-2-yl)methanol (PubChem CID 92593823) has the molecular formula C23H26FN3O2S and a molecular weight of 427.55 g/mol. Its IUPAC name is (S)-[2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1,3-thiazol-2-yl)methanol.

Molecular Properties

Compound Name(S)-[2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1,3-thiazol-2-yl)methanol
PubChem CID92593823
Molecular FormulaC23H26FN3O2S
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC Name(S)-[2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1,3-thiazol-2-yl)methanol
SMILESCCOc1ccc(CN2CCN(c3c(F)cccc3[C@H](O)c3nccs3)CC2)cc1
InChIInChI=1S/C23H26FN3O2S/c1-2-29-18-8-6-17(7-9-18)16-26-11-13-27(14-12-26)21-19(4-3-5-20(21)24)22(28)23-25-10-15-30-23/h3-10,15,22,28H,2,11-14,16H2,1H3/t22-/m0/s1
InChIKeyPKSGGBVAELICNF-QFIPXVFZSA-N
XLogP4.08
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (S)-[2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1,3-thiazol-2-yl)methanol?
The IUPAC name of (S)-[2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1,3-thiazol-2-yl)methanol (CID 92593823) is (S)-[2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1,3-thiazol-2-yl)methanol.
What is the SMILES notation for (S)-[2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1,3-thiazol-2-yl)methanol?
The canonical SMILES for (S)-[2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1,3-thiazol-2-yl)methanol is CCOc1ccc(CN2CCN(c3c(F)cccc3[C@H](O)c3nccs3)CC2)cc1.
What is the InChIKey of (S)-[2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1,3-thiazol-2-yl)methanol?
The InChIKey is PKSGGBVAELICNF-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H26FN3O2S/c1-2-29-18-8-6-17(7-9-18)16-26-11-13-27(14-12-26)21-19(4-3-5-20(21)24)22(28)23-25-10-15-30-23/h3-10,15,22,28H,2,11-14,16H2,1H3/t22-/m0/s1.
What are the key properties of (S)-[2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1,3-thiazol-2-yl)methanol?
(S)-[2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1,3-thiazol-2-yl)methanol has a molecular weight of 427.55 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1,3-thiazol-2-yl)methanol is sourced from PubChem (CID 92593823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).