2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone

C23H28N5OS+ — CID 9255426

IUPAC2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
SMILESCC(C)c1ccc(-n2ccnc2SCC(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1
InChIInChI=1S/C23H27N5OS/c1-18(2)19-3-5-21(6-4-19)28-12-11-25-23(28)30-17-22(29)27-15-13-26(14-16-27)20-7-9-24-10-8-20/h3-12,18H,13-17H2,1-2H3/p+1
InChIKeyYVKVQKQJLVPYGG-UHFFFAOYSA-O
MW422.58 g/mol
LogP3.25
Rot. Bonds6

About 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone

2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone (PubChem CID 9255426) has the molecular formula C23H28N5OS+ and a molecular weight of 422.58 g/mol. Its IUPAC name is 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
PubChem CID9255426
Molecular FormulaC23H28N5OS+
Molecular Weight422.58 g/mol
Exact Mass422.20
IUPAC Name2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
SMILESCC(C)c1ccc(-n2ccnc2SCC(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1
InChIInChI=1S/C23H27N5OS/c1-18(2)19-3-5-21(6-4-19)28-12-11-25-23(28)30-17-22(29)27-15-13-26(14-16-27)20-7-9-24-10-8-20/h3-12,18H,13-17H2,1-2H3/p+1
InChIKeyYVKVQKQJLVPYGG-UHFFFAOYSA-O
XLogP3.25
TPSA55.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
CID 27923162
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 40684880
1-(4-phenylpiperazin-1-yl)-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
CID 43018705
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 40661404
1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112812752
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone
CID 112800561
N'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide
CID 51431650
2-(1-benzylimidazol-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 9267787
2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile
CID 82132376
1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 49070629
1-(4-methyl-1,4-diazepan-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78845554
2-cyclopentyl-1-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]ethanone
CID 55564433

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone (CID 9255426) is 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone is CC(C)c1ccc(-n2ccnc2SCC(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1.
What is the InChIKey of 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone?
The InChIKey is YVKVQKQJLVPYGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N5OS/c1-18(2)19-3-5-21(6-4-19)28-12-11-25-23(28)30-17-22(29)27-15-13-26(14-16-27)20-7-9-24-10-8-20/h3-12,18H,13-17H2,1-2H3/p+1.
What are the key properties of 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone?
2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone has a molecular weight of 422.58 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 9255426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).