2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

C22H25N5O4S — CID 24567573

IUPAC2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCOCCn1c(SCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)nc2ccccc21
InChIInChI=1S/C22H25N5O4S/c1-31-15-14-26-18-7-3-2-6-17(18)23-22(26)32-16-21(28)25-12-10-24(11-13-25)19-8-4-5-9-20(19)27(29)30/h2-9H,10-16H2,1H3
InChIKeyYTGAZMFWNZTVIV-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.03
Rot. Bonds8

About 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 24567573) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID24567573
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCOCCn1c(SCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)nc2ccccc21
InChIInChI=1S/C22H25N5O4S/c1-31-15-14-26-18-7-3-2-6-17(18)23-22(26)32-16-21(28)25-12-10-24(11-13-25)19-8-4-5-9-20(19)27(29)30/h2-9H,10-16H2,1H3
InChIKeyYTGAZMFWNZTVIV-UHFFFAOYSA-N
XLogP3.03
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 42345766
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40673693
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24567663
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
CID 24567588
4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 60567246
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24566204
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 42326502
tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate
CID 84602163
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 31405608
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 32815668
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 51139394
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24569843

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (CID 24567573) is 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is COCCn1c(SCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)nc2ccccc21.
What is the InChIKey of 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is YTGAZMFWNZTVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-31-15-14-26-18-7-3-2-6-17(18)23-22(26)32-16-21(28)25-12-10-24(11-13-25)19-8-4-5-9-20(19)27(29)30/h2-9H,10-16H2,1H3.
What are the key properties of 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 455.54 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 24567573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).