N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine

C17H23N3O2S — CID 3080529

IUPACN-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine
SMILESCC1CCCCN1CCCNc1c([N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C17H23N3O2S/c1-13-7-4-5-11-19(13)12-6-10-18-16-14-8-2-3-9-15(14)23-17(16)20(21)22/h2-3,8-9,13,18H,4-7,10-12H2,1H3
InChIKeyVATFRKZVZDBEDB-UHFFFAOYSA-N
MW333.46 g/mol
LogP4.49
Rot. Bonds6

About N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine

N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine (PubChem CID 3080529) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine
PubChem CID3080529
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC NameN-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine
SMILESCC1CCCCN1CCCNc1c([N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C17H23N3O2S/c1-13-7-4-5-11-19(13)12-6-10-18-16-14-8-2-3-9-15(14)23-17(16)20(21)22/h2-3,8-9,13,18H,4-7,10-12H2,1H3
InChIKeyVATFRKZVZDBEDB-UHFFFAOYSA-N
XLogP4.49
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine?
The IUPAC name of N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine (CID 3080529) is N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine.
What is the SMILES notation for N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine?
The canonical SMILES for N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine is CC1CCCCN1CCCNc1c([N+](=O)[O-])sc2ccccc12.
What is the InChIKey of N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine?
The InChIKey is VATFRKZVZDBEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-13-7-4-5-11-19(13)12-6-10-18-16-14-8-2-3-9-15(14)23-17(16)20(21)22/h2-3,8-9,13,18H,4-7,10-12H2,1H3.
What are the key properties of N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine?
N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine has a molecular weight of 333.46 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine is sourced from PubChem (CID 3080529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).