N-[1-amino-2-(2-fluoro-4-thiophen-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C19H22FN3OS — CID 123351136

IUPACN-[1-amino-2-(2-fluoro-4-thiophen-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESNC(Cc1ccc(-c2ccsc2)cc1F)NC(=O)C1NC2CCC1C2
InChIInChI=1S/C19H22FN3OS/c20-16-8-11(14-5-6-25-10-14)1-2-12(16)9-17(21)23-19(24)18-13-3-4-15(7-13)22-18/h1-2,5-6,8,10,13,15,17-18,22H,3-4,7,9,21H2,(H,23,24)
InChIKeyXNNUEBMUBNTFDK-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.64
Rot. Bonds5

About N-[1-amino-2-(2-fluoro-4-thiophen-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

N-[1-amino-2-(2-fluoro-4-thiophen-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 123351136) has the molecular formula C19H22FN3OS and a molecular weight of 359.47 g/mol. Its IUPAC name is N-[1-amino-2-(2-fluoro-4-thiophen-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound NameN-[1-amino-2-(2-fluoro-4-thiophen-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID123351136
Molecular FormulaC19H22FN3OS
Molecular Weight359.47 g/mol
Exact Mass359.15
IUPAC NameN-[1-amino-2-(2-fluoro-4-thiophen-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESNC(Cc1ccc(-c2ccsc2)cc1F)NC(=O)C1NC2CCC1C2
InChIInChI=1S/C19H22FN3OS/c20-16-8-11(14-5-6-25-10-14)1-2-12(16)9-17(21)23-19(24)18-13-3-4-15(7-13)22-18/h1-2,5-6,8,10,13,15,17-18,22H,3-4,7,9,21H2,(H,23,24)
InChIKeyXNNUEBMUBNTFDK-UHFFFAOYSA-N
XLogP2.64
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-2-(2-fluoro-4-thiophen-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of N-[1-amino-2-(2-fluoro-4-thiophen-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 123351136) is N-[1-amino-2-(2-fluoro-4-thiophen-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for N-[1-amino-2-(2-fluoro-4-thiophen-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for N-[1-amino-2-(2-fluoro-4-thiophen-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is NC(Cc1ccc(-c2ccsc2)cc1F)NC(=O)C1NC2CCC1C2.
What is the InChIKey of N-[1-amino-2-(2-fluoro-4-thiophen-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is XNNUEBMUBNTFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3OS/c20-16-8-11(14-5-6-25-10-14)1-2-12(16)9-17(21)23-19(24)18-13-3-4-15(7-13)22-18/h1-2,5-6,8,10,13,15,17-18,22H,3-4,7,9,21H2,(H,23,24).
What are the key properties of N-[1-amino-2-(2-fluoro-4-thiophen-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
N-[1-amino-2-(2-fluoro-4-thiophen-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-2-(2-fluoro-4-thiophen-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 123351136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).