2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol

C21H29N3OS — CID 45221913

IUPAC2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCSc1cccc(CN2CCN(Cc3cccc(C)n3)C(CCO)C2)c1
InChIInChI=1S/C21H29N3OS/c1-17-5-3-7-19(22-17)15-24-11-10-23(16-20(24)9-12-25)14-18-6-4-8-21(13-18)26-2/h3-8,13,20,25H,9-12,14-16H2,1-2H3
InChIKeyHQZJJBYHAVYFIH-UHFFFAOYSA-N
MW371.55 g/mol
LogP3.18
Rot. Bonds7

About 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol

2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45221913) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45221913
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCSc1cccc(CN2CCN(Cc3cccc(C)n3)C(CCO)C2)c1
InChIInChI=1S/C21H29N3OS/c1-17-5-3-7-19(22-17)15-24-11-10-23(16-20(24)9-12-25)14-18-6-4-8-21(13-18)26-2/h3-8,13,20,25H,9-12,14-16H2,1-2H3
InChIKeyHQZJJBYHAVYFIH-UHFFFAOYSA-N
XLogP3.18
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
CID 98571195
2-[1-[(3,4-difluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
CID 45208876
1-[4-[[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone
CID 28822554
2-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
CID 98575645
2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
CID 51635495
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
CID 45194648
2-[(2S)-1-[(6-methyl-2-pyridinyl)methyl]-4-(3-pyrazol-1-ylpropyl)piperazin-2-yl]ethanol
CID 51635125
2-[(2R)-1-[(6-methyl-2-pyridinyl)methyl]-4-(quinolin-8-ylmethyl)piperazin-2-yl]ethanol
CID 98579116
2-[4-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
CID 45225906
2-[(2R)-4-[(E)-2-methyl-3-phenylprop-2-enyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
CID 98648561
2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]phenol
CID 45232523
2-[(2R)-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
CID 98649064

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol (CID 45221913) is 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol is CSc1cccc(CN2CCN(Cc3cccc(C)n3)C(CCO)C2)c1.
What is the InChIKey of 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is HQZJJBYHAVYFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-17-5-3-7-19(22-17)15-24-11-10-23(16-20(24)9-12-25)14-18-6-4-8-21(13-18)26-2/h3-8,13,20,25H,9-12,14-16H2,1-2H3.
What are the key properties of 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol?
2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 371.55 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45221913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).