N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-nitrothiophene-2-carboxamide

C16H19N3O4S — CID 4839353

IUPACN-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-nitrothiophene-2-carboxamide
SMILESO=C(NCC(c1ccco1)N1CCCCC1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C16H19N3O4S/c20-16(14-6-7-15(24-14)19(21)22)17-11-12(13-5-4-10-23-13)18-8-2-1-3-9-18/h4-7,10,12H,1-3,8-9,11H2,(H,17,20)
InChIKeyXCEVZULHCRZQMO-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.21
Rot. Bonds6

About N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-nitrothiophene-2-carboxamide

N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-nitrothiophene-2-carboxamide (PubChem CID 4839353) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-nitrothiophene-2-carboxamide
PubChem CID4839353
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-nitrothiophene-2-carboxamide
SMILESO=C(NCC(c1ccco1)N1CCCCC1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C16H19N3O4S/c20-16(14-6-7-15(24-14)19(21)22)17-11-12(13-5-4-10-23-13)18-8-2-1-3-9-18/h4-7,10,12H,1-3,8-9,11H2,(H,17,20)
InChIKeyXCEVZULHCRZQMO-UHFFFAOYSA-N
XLogP3.21
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-nitrothiophene-2-carboxamide (CID 4839353) is N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-nitrothiophene-2-carboxamide is O=C(NCC(c1ccco1)N1CCCCC1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is XCEVZULHCRZQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c20-16(14-6-7-15(24-14)19(21)22)17-11-12(13-5-4-10-23-13)18-8-2-1-3-9-18/h4-7,10,12H,1-3,8-9,11H2,(H,17,20).
What are the key properties of N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-nitrothiophene-2-carboxamide?
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 349.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 4839353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).