N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpiperidin-4-amine

C13H21N3O2S — CID 54946234

IUPACN-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpiperidin-4-amine
SMILESCC(C)N1CCC(NCc2csc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H21N3O2S/c1-10(2)15-5-3-12(4-6-15)14-8-11-7-13(16(17)18)19-9-11/h7,9-10,12,14H,3-6,8H2,1-2H3
InChIKeyBYPBFNZHSKEYRN-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.62
Rot. Bonds5

About N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpiperidin-4-amine

N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpiperidin-4-amine (PubChem CID 54946234) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpiperidin-4-amine
PubChem CID54946234
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC NameN-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpiperidin-4-amine
SMILESCC(C)N1CCC(NCc2csc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H21N3O2S/c1-10(2)15-5-3-12(4-6-15)14-8-11-7-13(16(17)18)19-9-11/h7,9-10,12,14H,3-6,8H2,1-2H3
InChIKeyBYPBFNZHSKEYRN-UHFFFAOYSA-N
XLogP2.62
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.62
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 N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpiperidin-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpiperidin-4-amine?
The IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpiperidin-4-amine (CID 54946234) is N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpiperidin-4-amine.
What is the SMILES notation for N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpiperidin-4-amine?
The canonical SMILES for N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpiperidin-4-amine is CC(C)N1CCC(NCc2csc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpiperidin-4-amine?
The InChIKey is BYPBFNZHSKEYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-10(2)15-5-3-12(4-6-15)14-8-11-7-13(16(17)18)19-9-11/h7,9-10,12,14H,3-6,8H2,1-2H3.
What are the key properties of N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpiperidin-4-amine?
N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpiperidin-4-amine has a molecular weight of 283.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpiperidin-4-amine is sourced from PubChem (CID 54946234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).