[3-[2-(hydroxymethyl)phenyl]phenyl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone

C21H26N2O2S — CID 119058395

IUPAC[3-[2-(hydroxymethyl)phenyl]phenyl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone
SMILESCSCCN1CCN(C(=O)c2cccc(-c3ccccc3CO)c2)CC1
InChIInChI=1S/C21H26N2O2S/c1-26-14-13-22-9-11-23(12-10-22)21(25)18-7-4-6-17(15-18)20-8-3-2-5-19(20)16-24/h2-8,15,24H,9-14,16H2,1H3
InChIKeyFJKAZSIRAPUVIC-UHFFFAOYSA-N
MW370.52 g/mol
LogP2.97
Rot. Bonds6

About [3-[2-(hydroxymethyl)phenyl]phenyl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone

[3-[2-(hydroxymethyl)phenyl]phenyl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone (PubChem CID 119058395) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is [3-[2-(hydroxymethyl)phenyl]phenyl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[2-(hydroxymethyl)phenyl]phenyl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone
PubChem CID119058395
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name[3-[2-(hydroxymethyl)phenyl]phenyl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone
SMILESCSCCN1CCN(C(=O)c2cccc(-c3ccccc3CO)c2)CC1
InChIInChI=1S/C21H26N2O2S/c1-26-14-13-22-9-11-23(12-10-22)21(25)18-7-4-6-17(15-18)20-8-3-2-5-19(20)16-24/h2-8,15,24H,9-14,16H2,1H3
InChIKeyFJKAZSIRAPUVIC-UHFFFAOYSA-N
XLogP2.97
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyclopentyl-1,4-diazepan-1-yl)-[3-[2-(hydroxymethyl)phenyl]phenyl]methanone
CID 119064582
1-[4-(3-phenylbenzoyl)piperazin-1-yl]ethanone
CID 110755413
[3-(methylsulfanylmethyl)phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9398005
3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]chromen-2-one
CID 171388252
2-[3-(4-acetyl-1,4-diazepane-1-carbonyl)phenyl]benzamide
CID 119069105
3-(4-propylpiperazine-1-carbonyl)benzoic acid
CID 43452662
(3-aminophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43501278
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
(1-methylpyrrol-3-yl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110803225
[3-(3-fluoro-2-hydroxyphenyl)phenyl]-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone
CID 118774076
3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 28705387
N-[(3-methylphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide
CID 119063808

Frequently Asked Questions

What is the IUPAC name of [3-[2-(hydroxymethyl)phenyl]phenyl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[2-(hydroxymethyl)phenyl]phenyl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone (CID 119058395) is [3-[2-(hydroxymethyl)phenyl]phenyl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[2-(hydroxymethyl)phenyl]phenyl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[2-(hydroxymethyl)phenyl]phenyl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone is CSCCN1CCN(C(=O)c2cccc(-c3ccccc3CO)c2)CC1.
What is the InChIKey of [3-[2-(hydroxymethyl)phenyl]phenyl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone?
The InChIKey is FJKAZSIRAPUVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-26-14-13-22-9-11-23(12-10-22)21(25)18-7-4-6-17(15-18)20-8-3-2-5-19(20)16-24/h2-8,15,24H,9-14,16H2,1H3.
What are the key properties of [3-[2-(hydroxymethyl)phenyl]phenyl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone?
[3-[2-(hydroxymethyl)phenyl]phenyl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone has a molecular weight of 370.52 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(hydroxymethyl)phenyl]phenyl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 119058395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).