1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone

C26H30N2O2S — CID 157339712

IUPAC1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
SMILESC[C@@H]1CN(Cc2ccc(-c3cccs3)cc2)C[C@H](C)N1Cc1ccc(C(=O)CO)cc1
InChIInChI=1S/C26H30N2O2S/c1-19-14-27(16-21-7-11-24(12-8-21)26-4-3-13-31-26)15-20(2)28(19)17-22-5-9-23(10-6-22)25(30)18-29/h3-13,19-20,29H,14-18H2,1-2H3/t19-,20+
InChIKeyBGGHYFBMDGAASF-BGYRXZFFSA-N
MW434.61 g/mol
LogP4.68
Rot. Bonds7

About 1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone

1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone (PubChem CID 157339712) has the molecular formula C26H30N2O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is 1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
PubChem CID157339712
Molecular FormulaC26H30N2O2S
Molecular Weight434.61 g/mol
Exact Mass434.20
IUPAC Name1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
SMILESC[C@@H]1CN(Cc2ccc(-c3cccs3)cc2)C[C@H](C)N1Cc1ccc(C(=O)CO)cc1
InChIInChI=1S/C26H30N2O2S/c1-19-14-27(16-21-7-11-24(12-8-21)26-4-3-13-31-26)15-20(2)28(19)17-22-5-9-23(10-6-22)25(30)18-29/h3-13,19-20,29H,14-18H2,1-2H3/t19-,20+
InChIKeyBGGHYFBMDGAASF-BGYRXZFFSA-N
XLogP4.68
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone with MolForge

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Related Compounds

1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 147523502
1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 158824822
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
4-[1-[(4-thiophen-2-ylphenyl)methyl]azetidin-3-yl]oxybenzoic acid
CID 167900776
1-[4-[[(3S,5R)-4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 161485556
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide
CID 69101017
4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259846
1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 148715636
1-[4-[[(2R,6S)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 149412119
4-[[(2S,6R)-2,6-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzoic acid
CID 135259823
2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone
CID 160501122
1-[4-[[(2R,6S)-4-[3-(furan-2-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 148726594

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone (CID 157339712) is 1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone is C[C@@H]1CN(Cc2ccc(-c3cccs3)cc2)C[C@H](C)N1Cc1ccc(C(=O)CO)cc1.
What is the InChIKey of 1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The InChIKey is BGGHYFBMDGAASF-BGYRXZFFSA-N. The full InChI is InChI=1S/C26H30N2O2S/c1-19-14-27(16-21-7-11-24(12-8-21)26-4-3-13-31-26)15-20(2)28(19)17-22-5-9-23(10-6-22)25(30)18-29/h3-13,19-20,29H,14-18H2,1-2H3/t19-,20+.
What are the key properties of 1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone has a molecular weight of 434.61 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 157339712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).