4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one

C21H23N5O3S — CID 4034051

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCSc1nc2ccccc2[nH]1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H23N5O3S/c27-20(6-3-15-30-21-22-18-4-1-2-5-19(18)23-21)25-13-11-24(12-14-25)16-7-9-17(10-8-16)26(28)29/h1-2,4-5,7-10H,3,6,11-15H2,(H,22,23)
InChIKeyIMTLAJUSIIVOOU-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.69
Rot. Bonds7

About 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one

4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one (PubChem CID 4034051) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
PubChem CID4034051
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCSc1nc2ccccc2[nH]1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H23N5O3S/c27-20(6-3-15-30-21-22-18-4-1-2-5-19(18)23-21)25-13-11-24(12-14-25)16-7-9-17(10-8-16)26(28)29/h1-2,4-5,7-10H,3,6,11-15H2,(H,22,23)
InChIKeyIMTLAJUSIIVOOU-UHFFFAOYSA-N
XLogP3.69
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one (CID 4034051) is 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one is O=C(CCCSc1nc2ccccc2[nH]1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one?
The InChIKey is IMTLAJUSIIVOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c27-20(6-3-15-30-21-22-18-4-1-2-5-19(18)23-21)25-13-11-24(12-14-25)16-7-9-17(10-8-16)26(28)29/h1-2,4-5,7-10H,3,6,11-15H2,(H,22,23).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one?
4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one has a molecular weight of 425.51 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 4034051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).