1-(4-benzylpiperazin-1-yl)-3-(5-nitrothiophen-3-yl)propan-2-one

C18H21N3O3S — CID 67730418

IUPAC1-(4-benzylpiperazin-1-yl)-3-(5-nitrothiophen-3-yl)propan-2-one
SMILESO=C(Cc1csc([N+](=O)[O-])c1)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H21N3O3S/c22-17(10-16-11-18(21(23)24)25-14-16)13-20-8-6-19(7-9-20)12-15-4-2-1-3-5-15/h1-5,11,14H,6-10,12-13H2
InChIKeyQLHWHAHCAUDIKE-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.59
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-3-(5-nitrothiophen-3-yl)propan-2-one

1-(4-benzylpiperazin-1-yl)-3-(5-nitrothiophen-3-yl)propan-2-one (PubChem CID 67730418) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(5-nitrothiophen-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(5-nitrothiophen-3-yl)propan-2-one
PubChem CID67730418
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(5-nitrothiophen-3-yl)propan-2-one
SMILESO=C(Cc1csc([N+](=O)[O-])c1)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H21N3O3S/c22-17(10-16-11-18(21(23)24)25-14-16)13-20-8-6-19(7-9-20)12-15-4-2-1-3-5-15/h1-5,11,14H,6-10,12-13H2
InChIKeyQLHWHAHCAUDIKE-UHFFFAOYSA-N
XLogP2.59
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
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 1-(4-benzylpiperazin-1-yl)-3-(5-nitrothiophen-3-yl)propan-2-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(5-nitrothiophen-3-yl)propan-2-one (CID 67730418) is 1-(4-benzylpiperazin-1-yl)-3-(5-nitrothiophen-3-yl)propan-2-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(5-nitrothiophen-3-yl)propan-2-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(5-nitrothiophen-3-yl)propan-2-one is O=C(Cc1csc([N+](=O)[O-])c1)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(5-nitrothiophen-3-yl)propan-2-one?
The InChIKey is QLHWHAHCAUDIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-17(10-16-11-18(21(23)24)25-14-16)13-20-8-6-19(7-9-20)12-15-4-2-1-3-5-15/h1-5,11,14H,6-10,12-13H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(5-nitrothiophen-3-yl)propan-2-one?
1-(4-benzylpiperazin-1-yl)-3-(5-nitrothiophen-3-yl)propan-2-one has a molecular weight of 359.45 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-(5-nitrothiophen-3-yl)propan-2-one is sourced from PubChem (CID 67730418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).