1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone

C19H26N4O3S2 — CID 27923162

IUPAC1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
SMILESCC(C)c1ccc(-n2ccnc2SCC(=O)N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C19H26N4O3S2/c1-15(2)16-4-6-17(7-5-16)23-9-8-20-19(23)27-14-18(24)21-10-12-22(13-11-21)28(3,25)26/h4-9,15H,10-14H2,1-3H3
InChIKeyDTSLWHDRFVTVBC-UHFFFAOYSA-N
MW422.58 g/mol
LogP2.19
Rot. Bonds6

About 1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone

1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone (PubChem CID 27923162) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
PubChem CID27923162
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC Name1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
SMILESCC(C)c1ccc(-n2ccnc2SCC(=O)N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C19H26N4O3S2/c1-15(2)16-4-6-17(7-5-16)23-9-8-20-19(23)27-14-18(24)21-10-12-22(13-11-21)28(3,25)26/h4-9,15H,10-14H2,1-3H3
InChIKeyDTSLWHDRFVTVBC-UHFFFAOYSA-N
XLogP2.19
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
CID 9255426
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
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
N'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide
CID 51431650
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 40661404
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 46677215
2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile
CID 82132376
2-(3-aminopyrazin-2-yl)sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 106678701
2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 4881938
1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112812752

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone (CID 27923162) is 1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone is CC(C)c1ccc(-n2ccnc2SCC(=O)N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone?
The InChIKey is DTSLWHDRFVTVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-15(2)16-4-6-17(7-5-16)23-9-8-20-19(23)27-14-18(24)21-10-12-22(13-11-21)28(3,25)26/h4-9,15H,10-14H2,1-3H3.
What are the key properties of 1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone?
1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone has a molecular weight of 422.58 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 27923162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).