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

C20H23N3OS — CID 67285918

IUPAC[(1R,3S,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESNC[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)c1nc(C2CC2)sc1-c1ccccc1
InChIInChI=1S/C20H23N3OS/c21-11-16-14-8-9-15(10-14)23(16)20(24)17-18(12-4-2-1-3-5-12)25-19(22-17)13-6-7-13/h1-5,13-16H,6-11,21H2/t14-,15+,16+/m0/s1
InChIKeyMCBTZBGOQWZNNM-ARFHVFGLSA-N
MW353.49 g/mol
LogP3.64
Rot. Bonds4

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

[(1R,3S,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 67285918) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is [(1R,3S,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(1R,3S,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID67285918
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name[(1R,3S,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESNC[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)c1nc(C2CC2)sc1-c1ccccc1
InChIInChI=1S/C20H23N3OS/c21-11-16-14-8-9-15(10-14)23(16)20(24)17-18(12-4-2-1-3-5-12)25-19(22-17)13-6-7-13/h1-5,13-16H,6-11,21H2/t14-,15+,16+/m0/s1
InChIKeyMCBTZBGOQWZNNM-ARFHVFGLSA-N
XLogP3.64
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(1R,3S,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone (CID 67285918) is [(1R,3S,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(1R,3S,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(1R,3S,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone is NC[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)c1nc(C2CC2)sc1-c1ccccc1.
What is the InChIKey of [(1R,3S,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is MCBTZBGOQWZNNM-ARFHVFGLSA-N. The full InChI is InChI=1S/C20H23N3OS/c21-11-16-14-8-9-15(10-14)23(16)20(24)17-18(12-4-2-1-3-5-12)25-19(22-17)13-6-7-13/h1-5,13-16H,6-11,21H2/t14-,15+,16+/m0/s1.
What are the key properties of [(1R,3S,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone?
[(1R,3S,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 353.49 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 67285918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).