1-[(5-nitrothiophen-2-yl)methyl]-4-phenylpiperazine

C15H17N3O2S — CID 127040798

IUPAC1-[(5-nitrothiophen-2-yl)methyl]-4-phenylpiperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C15H17N3O2S/c19-18(20)15-7-6-14(21-15)12-16-8-10-17(11-9-16)13-4-2-1-3-5-13/h1-7H,8-12H2
InChIKeyOVURKVSURSXQSV-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.98
Rot. Bonds4

About 1-[(5-nitrothiophen-2-yl)methyl]-4-phenylpiperazine

1-[(5-nitrothiophen-2-yl)methyl]-4-phenylpiperazine (PubChem CID 127040798) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-[(5-nitrothiophen-2-yl)methyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[(5-nitrothiophen-2-yl)methyl]-4-phenylpiperazine
PubChem CID127040798
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name1-[(5-nitrothiophen-2-yl)methyl]-4-phenylpiperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C15H17N3O2S/c19-18(20)15-7-6-14(21-15)12-16-8-10-17(11-9-16)13-4-2-1-3-5-13/h1-7H,8-12H2
InChIKeyOVURKVSURSXQSV-UHFFFAOYSA-N
XLogP2.98
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Methaphenilene
CID 10306
1-(2-Fluorophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 763194
1-Phenyl-4-(thiophen-2-ylmethyl)piperazine
CID 763343
1-(4-Fluorophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 763625
1-(5-Nitrothiophene-2-carbonyl)-4-phenylpiperazine
CID 2479394
1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 2904576
1-{[(2-Nitrothien-3-yl)thio]acetyl}-4-phenylpiperazine
CID 15944775
1-[2-(4-Nitrophenyl)ethyl]-4-(5-nitrothiophen-2-yl)piperazine
CID 44328132
(3-Fluorophenyl)[(5-nitro-2-thienyl)methyl]amine
CID 783812
(4-Phenylpiperazin-1-yl)-thiophen-2-ylmethanethione
CID 269705
(4-Fluorophenyl)[(5-nitro-2-thienyl)methyl]amine
CID 784006
Cambridge id 5269959
CID 785839

Frequently Asked Questions

What is the IUPAC name of 1-[(5-nitrothiophen-2-yl)methyl]-4-phenylpiperazine?
The IUPAC name of 1-[(5-nitrothiophen-2-yl)methyl]-4-phenylpiperazine (CID 127040798) is 1-[(5-nitrothiophen-2-yl)methyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[(5-nitrothiophen-2-yl)methyl]-4-phenylpiperazine?
The canonical SMILES for 1-[(5-nitrothiophen-2-yl)methyl]-4-phenylpiperazine is O=[N+]([O-])c1ccc(CN2CCN(c3ccccc3)CC2)s1.
What is the InChIKey of 1-[(5-nitrothiophen-2-yl)methyl]-4-phenylpiperazine?
The InChIKey is OVURKVSURSXQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c19-18(20)15-7-6-14(21-15)12-16-8-10-17(11-9-16)13-4-2-1-3-5-13/h1-7H,8-12H2.
What are the key properties of 1-[(5-nitrothiophen-2-yl)methyl]-4-phenylpiperazine?
1-[(5-nitrothiophen-2-yl)methyl]-4-phenylpiperazine has a molecular weight of 303.39 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitrothiophen-2-yl)methyl]-4-phenylpiperazine is sourced from PubChem (CID 127040798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).