1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol

C12H19N3O3S — CID 112623383

IUPAC1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(N2CCN(C)C(C)C2)s1
InChIInChI=1S/C12H19N3O3S/c1-8-7-14(5-4-13(8)3)12-10(15(17)18)6-11(19-12)9(2)16/h6,8-9,16H,4-5,7H2,1-3H3
InChIKeyWPEZXLNQVVNOBK-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.85
Rot. Bonds3

About 1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol

1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol (PubChem CID 112623383) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
PubChem CID112623383
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(N2CCN(C)C(C)C2)s1
InChIInChI=1S/C12H19N3O3S/c1-8-7-14(5-4-13(8)3)12-10(15(17)18)6-11(19-12)9(2)16/h6,8-9,16H,4-5,7H2,1-3H3
InChIKeyWPEZXLNQVVNOBK-UHFFFAOYSA-N
XLogP1.85
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.85
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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Related Compounds

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CID 104937439
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CID 103941921
(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103942014
(1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941466
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]piperidin-4-ol
CID 113355846
(1S)-1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941536
(1R)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941619
(1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941620
2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 103942091
1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 115964438
(1R)-1-[5-(4-ethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941606
1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623258

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of 1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol (CID 112623383) is 1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for 1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for 1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol is CC(O)c1cc([N+](=O)[O-])c(N2CCN(C)C(C)C2)s1.
What is the InChIKey of 1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is WPEZXLNQVVNOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-8-7-14(5-4-13(8)3)12-10(15(17)18)6-11(19-12)9(2)16/h6,8-9,16H,4-5,7H2,1-3H3.
What are the key properties of 1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol?
1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 285.37 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 112623383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).