3-(1-methylimidazol-2-yl)-1-[(4-methylsulfonylphenyl)methyl]piperidine

C17H23N3O2S — CID 70754233

IUPAC3-(1-methylimidazol-2-yl)-1-[(4-methylsulfonylphenyl)methyl]piperidine
SMILESCn1ccnc1C1CCCN(Cc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C17H23N3O2S/c1-19-11-9-18-17(19)15-4-3-10-20(13-15)12-14-5-7-16(8-6-14)23(2,21)22/h5-9,11,15H,3-4,10,12-13H2,1-2H3
InChIKeyGSRGQCCBPJETOR-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.20
Rot. Bonds4

About 3-(1-methylimidazol-2-yl)-1-[(4-methylsulfonylphenyl)methyl]piperidine

3-(1-methylimidazol-2-yl)-1-[(4-methylsulfonylphenyl)methyl]piperidine (PubChem CID 70754233) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)-1-[(4-methylsulfonylphenyl)methyl]piperidine.

Molecular Properties

Compound Name3-(1-methylimidazol-2-yl)-1-[(4-methylsulfonylphenyl)methyl]piperidine
PubChem CID70754233
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name3-(1-methylimidazol-2-yl)-1-[(4-methylsulfonylphenyl)methyl]piperidine
SMILESCn1ccnc1C1CCCN(Cc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C17H23N3O2S/c1-19-11-9-18-17(19)15-4-3-10-20(13-15)12-14-5-7-16(8-6-14)23(2,21)22/h5-9,11,15H,3-4,10,12-13H2,1-2H3
InChIKeyGSRGQCCBPJETOR-UHFFFAOYSA-N
XLogP2.20
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R)-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrimidine
CID 124984221
1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 72896741
(3S)-1-[(2,6-dichlorophenyl)methyl]-3-(1-methylimidazol-2-yl)piperidine
CID 96575384
(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(1-methylimidazol-2-yl)piperidine
CID 99931645
(3S)-1-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)piperidine
CID 96573404
(3S)-1-(cyclohexylmethyl)-3-(1-methylimidazol-2-yl)piperidine
CID 96578497
(3S)-3-(1-methylimidazol-2-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine
CID 96575360
2-methyl-4-[[3-(1-methylimidazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 70716382
4-[[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methyl]benzoic acid
CID 97122082
N,N-diethyl-2-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]acetamide
CID 96576484
3-(1-ethylimidazol-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 70722751
4-[[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]methyl]benzamide
CID 97198380

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-2-yl)-1-[(4-methylsulfonylphenyl)methyl]piperidine?
The IUPAC name of 3-(1-methylimidazol-2-yl)-1-[(4-methylsulfonylphenyl)methyl]piperidine (CID 70754233) is 3-(1-methylimidazol-2-yl)-1-[(4-methylsulfonylphenyl)methyl]piperidine.
What is the SMILES notation for 3-(1-methylimidazol-2-yl)-1-[(4-methylsulfonylphenyl)methyl]piperidine?
The canonical SMILES for 3-(1-methylimidazol-2-yl)-1-[(4-methylsulfonylphenyl)methyl]piperidine is Cn1ccnc1C1CCCN(Cc2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of 3-(1-methylimidazol-2-yl)-1-[(4-methylsulfonylphenyl)methyl]piperidine?
The InChIKey is GSRGQCCBPJETOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-19-11-9-18-17(19)15-4-3-10-20(13-15)12-14-5-7-16(8-6-14)23(2,21)22/h5-9,11,15H,3-4,10,12-13H2,1-2H3.
What are the key properties of 3-(1-methylimidazol-2-yl)-1-[(4-methylsulfonylphenyl)methyl]piperidine?
3-(1-methylimidazol-2-yl)-1-[(4-methylsulfonylphenyl)methyl]piperidine has a molecular weight of 333.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-2-yl)-1-[(4-methylsulfonylphenyl)methyl]piperidine is sourced from PubChem (CID 70754233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).