benzyl (1S,2S,3S,4S)-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate

C24H25N3O2S — CID 124864213

About benzyl (1S,2S,3S,4S)-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate

benzyl (1S,2S,3S,4S)-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 124864213) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is benzyl (1S,2S,3S,4S)-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (1S,2S,3S,4S)-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 124864213
• Molecular Formula: C24H25N3O2S
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.17
• IUPAC Name: benzyl (1S,2S,3S,4S)-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: O=C(OCc1ccccc1)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NCc1csc(-c2ccccn2)n1
• InChI: InChI=1S/C24H25N3O2S/c28-24(29-14-16-6-2-1-3-7-16)21-17-9-10-18(12-17)22(21)26-13-19-15-30-23(27-19)20-8-4-5-11-25-20/h1-8,11,15,17-18,21-22,26H,9-10,12-14H2/t17-,18-,21-,22-/m0/s1
• InChIKey: XCAPVAKHCLANOB-GPHNJDIKSA-N
• XLogP: 4.45
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2S,3S,4S)-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of benzyl (1S,2S,3S,4S)-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate (CID 124864213) is benzyl (1S,2S,3S,4S)-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for benzyl (1S,2S,3S,4S)-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for benzyl (1S,2S,3S,4S)-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate is O=C(OCc1ccccc1)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NCc1csc(-c2ccccn2)n1.

What is the InChIKey of benzyl (1S,2S,3S,4S)-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is XCAPVAKHCLANOB-GPHNJDIKSA-N. The full InChI is InChI=1S/C24H25N3O2S/c28-24(29-14-16-6-2-1-3-7-16)21-17-9-10-18(12-17)22(21)26-13-19-15-30-23(27-19)20-8-4-5-11-25-20/h1-8,11,15,17-18,21-22,26H,9-10,12-14H2/t17-,18-,21-,22-/m0/s1.

What are the key properties of benzyl (1S,2S,3S,4S)-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?

benzyl (1S,2S,3S,4S)-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1S,2S,3S,4S)-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 124864213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).