1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone

C21H27N5O5S2 — CID 24567588

IUPAC1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
SMILESCOCCn1c(SCC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)nc2ccccc21
InChIInChI=1S/C21H27N5O5S2/c1-15-20(16(2)31-23-15)33(28,29)25-10-8-24(9-11-25)19(27)14-32-21-22-17-6-4-5-7-18(17)26(21)12-13-30-3/h4-7H,8-14H2,1-3H3
InChIKeyOPUVCMFGKKPRPZ-UHFFFAOYSA-N
MW493.61 g/mol
LogP1.91
Rot. Bonds8

About 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone

1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone (PubChem CID 24567588) has the molecular formula C21H27N5O5S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
PubChem CID24567588
Molecular FormulaC21H27N5O5S2
Molecular Weight493.61 g/mol
Exact Mass493.15
IUPAC Name1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
SMILESCOCCn1c(SCC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)nc2ccccc21
InChIInChI=1S/C21H27N5O5S2/c1-15-20(16(2)31-23-15)33(28,29)25-10-8-24(9-11-25)19(27)14-32-21-22-17-6-4-5-7-18(17)26(21)12-13-30-3/h4-7H,8-14H2,1-3H3
InChIKeyOPUVCMFGKKPRPZ-UHFFFAOYSA-N
XLogP1.91
TPSA110.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 9151130
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24567573
2-[1-(3-methylbutyl)benzimidazol-2-yl]sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 33032009
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone
CID 24572572
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 51139394
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 24571751
tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate
CID 84602163
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24587280
2-(2,4-difluorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 18093106
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 9150948
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 55532814
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]butan-1-one
CID 17455988

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone (CID 24567588) is 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone is COCCn1c(SCC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)nc2ccccc21.
What is the InChIKey of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone?
The InChIKey is OPUVCMFGKKPRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S2/c1-15-20(16(2)31-23-15)33(28,29)25-10-8-24(9-11-25)19(27)14-32-21-22-17-6-4-5-7-18(17)26(21)12-13-30-3/h4-7H,8-14H2,1-3H3.
What are the key properties of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone?
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone has a molecular weight of 493.61 g/mol, XLogP of 1.91, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 24567588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).