1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride

C10H16ClN3O2S — CID 119907771

IUPAC1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride
SMILESCl.NC1CCN(Cc2csc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C10H15N3O2S.ClH/c11-9-1-3-12(4-2-9)6-8-5-10(13(14)15)16-7-8;/h5,7,9H,1-4,6,11H2;1H
InChIKeyQELGBIRFKROXBD-UHFFFAOYSA-N
MW277.78 g/mol
LogP2.00
Rot. Bonds3

About 1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride

1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride (PubChem CID 119907771) has the molecular formula C10H16ClN3O2S and a molecular weight of 277.78 g/mol. Its IUPAC name is 1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride
PubChem CID119907771
Molecular FormulaC10H16ClN3O2S
Molecular Weight277.78 g/mol
Exact Mass277.07
IUPAC Name1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride
SMILESCl.NC1CCN(Cc2csc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C10H15N3O2S.ClH/c11-9-1-3-12(4-2-9)6-8-5-10(13(14)15)16-7-8;/h5,7,9H,1-4,6,11H2;1H
InChIKeyQELGBIRFKROXBD-UHFFFAOYSA-N
XLogP2.00
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 52.00
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-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride 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

1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917475
1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-ol
CID 47256487
N-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922430
2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid
CID 79606318
1-[1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-yl]ethanamine
CID 112630294
3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 81491040
1-[(5-nitrothiophen-3-yl)methyl]piperidin-3-ol
CID 110899702
3-methyl-8-[(5-nitrothiophen-3-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 56794057
1-[(5-nitrothiophen-3-yl)methyl]-3-(phenoxymethyl)piperidine
CID 86972342
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
(5-nitrothiophen-3-yl)methanamine
CID 60749253
6,7-dimethoxy-2-[(5-nitrothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 71891106

Frequently Asked Questions

What is the IUPAC name of 1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride?
The IUPAC name of 1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride (CID 119907771) is 1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride?
The canonical SMILES for 1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride is Cl.NC1CCN(Cc2csc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride?
The InChIKey is QELGBIRFKROXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S.ClH/c11-9-1-3-12(4-2-9)6-8-5-10(13(14)15)16-7-8;/h5,7,9H,1-4,6,11H2;1H.
What are the key properties of 1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride?
1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride has a molecular weight of 277.78 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride is sourced from PubChem (CID 119907771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).