1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol

C12H18N2O3S — CID 112623258

IUPAC1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(N2CCCCC2C)s1
InChIInChI=1S/C12H18N2O3S/c1-8-5-3-4-6-13(8)12-10(14(16)17)7-11(18-12)9(2)15/h7-9,15H,3-6H2,1-2H3
InChIKeyOTUBEGVNRQYXJU-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.09
Rot. Bonds3

About 1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol

1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol (PubChem CID 112623258) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
PubChem CID112623258
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(N2CCCCC2C)s1
InChIInChI=1S/C12H18N2O3S/c1-8-5-3-4-6-13(8)12-10(14(16)17)7-11(18-12)9(2)15/h7-9,15H,3-6H2,1-2H3
InChIKeyOTUBEGVNRQYXJU-UHFFFAOYSA-N
XLogP3.09
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
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'}

Analyze 1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[5-(2-ethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941489
(1S)-1-[5-[2-(hydroxymethyl)piperidin-1-yl]-4-nitrothiophen-2-yl]ethanol
CID 103941578
(1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 104690595
(1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941989
(1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 102884517
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 103941695
1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 112623051
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]piperidin-4-ol
CID 113355846
(1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol
CID 104937439
(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103942014
1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623383
(1S)-1-[4-nitro-5-(2,3,5-trimethylpiperidin-1-yl)thiophen-2-yl]ethanol
CID 104939730

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of 1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol (CID 112623258) is 1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for 1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for 1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol is CC(O)c1cc([N+](=O)[O-])c(N2CCCCC2C)s1.
What is the InChIKey of 1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is OTUBEGVNRQYXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8-5-3-4-6-13(8)12-10(14(16)17)7-11(18-12)9(2)15/h7-9,15H,3-6H2,1-2H3.
What are the key properties of 1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol?
1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 270.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 112623258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).