[(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(2-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]methanone

C21H25FN4OS — CID 67286580

IUPAC[(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(2-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]methanone
SMILESNC[C@H]1[C@@H]2CC[C@@H](C2)N1C(=O)c1nc(N2CCCC2)sc1-c1ccccc1F
InChIInChI=1S/C21H25FN4OS/c22-16-6-2-1-5-15(16)19-18(24-21(28-19)25-9-3-4-10-25)20(27)26-14-8-7-13(11-14)17(26)12-23/h1-2,5-6,13-14,17H,3-4,7-12,23H2/t13-,14+,17+/m1/s1
InChIKeyYYRUZBHJUHKPDJ-KEYYUXOJSA-N
MW400.52 g/mol
LogP3.50
Rot. Bonds4

About [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(2-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]methanone

[(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(2-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]methanone (PubChem CID 67286580) has the molecular formula C21H25FN4OS and a molecular weight of 400.52 g/mol. Its IUPAC name is [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(2-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(2-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]methanone
PubChem CID67286580
Molecular FormulaC21H25FN4OS
Molecular Weight400.52 g/mol
Exact Mass400.17
IUPAC Name[(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(2-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]methanone
SMILESNC[C@H]1[C@@H]2CC[C@@H](C2)N1C(=O)c1nc(N2CCCC2)sc1-c1ccccc1F
InChIInChI=1S/C21H25FN4OS/c22-16-6-2-1-5-15(16)19-18(24-21(28-19)25-9-3-4-10-25)20(27)26-14-8-7-13(11-14)17(26)12-23/h1-2,5-6,13-14,17H,3-4,7-12,23H2/t13-,14+,17+/m1/s1
InChIKeyYYRUZBHJUHKPDJ-KEYYUXOJSA-N
XLogP3.50
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(2-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(2-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(2-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]methanone (CID 67286580) is [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(2-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(2-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(2-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]methanone is NC[C@H]1[C@@H]2CC[C@@H](C2)N1C(=O)c1nc(N2CCCC2)sc1-c1ccccc1F.
What is the InChIKey of [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(2-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]methanone?
The InChIKey is YYRUZBHJUHKPDJ-KEYYUXOJSA-N. The full InChI is InChI=1S/C21H25FN4OS/c22-16-6-2-1-5-15(16)19-18(24-21(28-19)25-9-3-4-10-25)20(27)26-14-8-7-13(11-14)17(26)12-23/h1-2,5-6,13-14,17H,3-4,7-12,23H2/t13-,14+,17+/m1/s1.
What are the key properties of [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(2-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]methanone?
[(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(2-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]methanone has a molecular weight of 400.52 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(2-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 67286580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).