2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole

C18H19N5O2S — CID 2845119

IUPAC2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(Sc3nc4ccccc4[nH]3)c2)CC1
InChIInChI=1S/C18H19N5O2S/c1-21-8-10-22(11-9-21)13-6-7-16(23(24)25)17(12-13)26-18-19-14-4-2-3-5-15(14)20-18/h2-7,12H,8-11H2,1H3,(H,19,20)
InChIKeyKIARFLACFIUZAE-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.37
Rot. Bonds4

About 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole

2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole (PubChem CID 2845119) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole
PubChem CID2845119
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(Sc3nc4ccccc4[nH]3)c2)CC1
InChIInChI=1S/C18H19N5O2S/c1-21-8-10-22(11-9-21)13-6-7-16(23(24)25)17(12-13)26-18-19-14-4-2-3-5-15(14)20-18/h2-7,12H,8-11H2,1H3,(H,19,20)
InChIKeyKIARFLACFIUZAE-UHFFFAOYSA-N
XLogP3.37
TPSA78.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole?
The IUPAC name of 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole (CID 2845119) is 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole.
What is the SMILES notation for 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole?
The canonical SMILES for 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole is CN1CCN(c2ccc([N+](=O)[O-])c(Sc3nc4ccccc4[nH]3)c2)CC1.
What is the InChIKey of 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole?
The InChIKey is KIARFLACFIUZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-21-8-10-22(11-9-21)13-6-7-16(23(24)25)17(12-13)26-18-19-14-4-2-3-5-15(14)20-18/h2-7,12H,8-11H2,1H3,(H,19,20).
What are the key properties of 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole?
2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole has a molecular weight of 369.45 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole is sourced from PubChem (CID 2845119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).