2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl]ethanol

C19H29FN2O2S — CID 45225286

IUPAC2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(C3CCSCC3)CC2CCO)c(F)c1
InChIInChI=1S/C19H29FN2O2S/c1-24-18-3-2-15(19(20)12-18)13-21-7-8-22(14-17(21)4-9-23)16-5-10-25-11-6-16/h2-3,12,16-17,23H,4-11,13-14H2,1H3
InChIKeyNEFQWQPUKIZLEX-UHFFFAOYSA-N
MW368.52 g/mol
LogP2.60
Rot. Bonds6

About 2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl]ethanol

2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl]ethanol (PubChem CID 45225286) has the molecular formula C19H29FN2O2S and a molecular weight of 368.52 g/mol. Its IUPAC name is 2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl]ethanol
PubChem CID45225286
Molecular FormulaC19H29FN2O2S
Molecular Weight368.52 g/mol
Exact Mass368.19
IUPAC Name2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(C3CCSCC3)CC2CCO)c(F)c1
InChIInChI=1S/C19H29FN2O2S/c1-24-18-3-2-15(19(20)12-18)13-21-7-8-22(14-17(21)4-9-23)16-5-10-25-11-6-16/h2-3,12,16-17,23H,4-11,13-14H2,1H3
InChIKeyNEFQWQPUKIZLEX-UHFFFAOYSA-N
XLogP2.60
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-propan-2-ylpiperazin-2-yl]ethanol
CID 45222201
2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol
CID 51903567
2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45194079
2-[(2S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 29088397
2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45210132
[(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 95895515
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol
CID 45208333
4-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol
CID 45191585
2-[[(3R)-4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxyphenol
CID 51909759
2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
CID 51635495
[(3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 95894310
2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl]ethanol
CID 98573458

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl]ethanol (CID 45225286) is 2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl]ethanol is COc1ccc(CN2CCN(C3CCSCC3)CC2CCO)c(F)c1.
What is the InChIKey of 2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl]ethanol?
The InChIKey is NEFQWQPUKIZLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O2S/c1-24-18-3-2-15(19(20)12-18)13-21-7-8-22(14-17(21)4-9-23)16-5-10-25-11-6-16/h2-3,12,16-17,23H,4-11,13-14H2,1H3.
What are the key properties of 2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl]ethanol?
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl]ethanol has a molecular weight of 368.52 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl]ethanol is sourced from PubChem (CID 45225286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).