2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C21H23N5O2S — CID 40661404

IUPAC2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(-n2ccnc2SCC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C21H23N5O2S/c1-28-18-7-5-17(6-8-18)26-11-10-23-21(26)29-16-20(27)25-14-12-24(13-15-25)19-4-2-3-9-22-19/h2-11H,12-16H2,1H3
InChIKeyRUDYMOKSVKMTNX-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.72
Rot. Bonds6

About 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 40661404) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID40661404
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(-n2ccnc2SCC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C21H23N5O2S/c1-28-18-7-5-17(6-8-18)26-11-10-23-21(26)29-16-20(27)25-14-12-24(13-15-25)19-4-2-3-9-22-19/h2-11H,12-16H2,1H3
InChIKeyRUDYMOKSVKMTNX-UHFFFAOYSA-N
XLogP2.72
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 40684880
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 7753218
N-(2,6-dimethylphenyl)-2-[4-[2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide
CID 39761968
2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 24677995
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 18161950
2-[4-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 78825625
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 55504114
2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1456142
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone
CID 25491118
2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
CID 9255426
1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 55906121
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
CID 25476629

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 40661404) is 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is COc1ccc(-n2ccnc2SCC(=O)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is RUDYMOKSVKMTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-28-18-7-5-17(6-8-18)26-11-10-23-21(26)29-16-20(27)25-14-12-24(13-15-25)19-4-2-3-9-22-19/h2-11H,12-16H2,1H3.
What are the key properties of 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 409.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 40661404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).