2-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-4-nitrophenyl]piperazin-1-yl]ethanol

C19H21N5O3S — CID 2860310

IUPAC2-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-4-nitrophenyl]piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(N2CCN(CCO)CC2)cc1Sc1nc2ccccc2[nH]1
InChIInChI=1S/C19H21N5O3S/c25-12-11-22-7-9-23(10-8-22)14-5-6-17(24(26)27)18(13-14)28-19-20-15-3-1-2-4-16(15)21-19/h1-6,13,25H,7-12H2,(H,20,21)
InChIKeyQACLWOIBBYOHQP-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.74
Rot. Bonds6

About 2-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-4-nitrophenyl]piperazin-1-yl]ethanol

2-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-4-nitrophenyl]piperazin-1-yl]ethanol (PubChem CID 2860310) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-4-nitrophenyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-4-nitrophenyl]piperazin-1-yl]ethanol
PubChem CID2860310
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name2-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-4-nitrophenyl]piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(N2CCN(CCO)CC2)cc1Sc1nc2ccccc2[nH]1
InChIInChI=1S/C19H21N5O3S/c25-12-11-22-7-9-23(10-8-22)14-5-6-17(24(26)27)18(13-14)28-19-20-15-3-1-2-4-16(15)21-19/h1-6,13,25H,7-12H2,(H,20,21)
InChIKeyQACLWOIBBYOHQP-UHFFFAOYSA-N
XLogP2.74
TPSA98.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-4-nitrophenyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-4-nitrophenyl]piperazin-1-yl]ethanol (CID 2860310) is 2-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-4-nitrophenyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-4-nitrophenyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-4-nitrophenyl]piperazin-1-yl]ethanol is O=[N+]([O-])c1ccc(N2CCN(CCO)CC2)cc1Sc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-4-nitrophenyl]piperazin-1-yl]ethanol?
The InChIKey is QACLWOIBBYOHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c25-12-11-22-7-9-23(10-8-22)14-5-6-17(24(26)27)18(13-14)28-19-20-15-3-1-2-4-16(15)21-19/h1-6,13,25H,7-12H2,(H,20,21).
What are the key properties of 2-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-4-nitrophenyl]piperazin-1-yl]ethanol?
2-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-4-nitrophenyl]piperazin-1-yl]ethanol has a molecular weight of 399.48 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-4-nitrophenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 2860310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).