[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone

C17H21N3OS — CID 124800490

About [(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone

[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 124800490) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is [(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
• PubChem CID: 124800490
• Molecular Formula: C17H21N3OS
• Molecular Weight: 315.44 g/mol
• Exact Mass: 315.14
• IUPAC Name: [(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
• SMILES: O=C([C@H]1C[C@H]2C=C[C@H]1C21CC1)N1CCN(c2nccs2)CC1
• InChI: InChI=1S/C17H21N3OS/c21-15(13-11-12-1-2-14(13)17(12)3-4-17)19-6-8-20(9-7-19)16-18-5-10-22-16/h1-2,5,10,12-14H,3-4,6-9,11H2/t12-,13+,14-/m1/s1
• InChIKey: PGOBDPIZAIFDFL-HZSPNIEDSA-N
• XLogP: 2.39
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.44
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?

The IUPAC name of [(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone (CID 124800490) is [(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?

The canonical SMILES for [(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone is O=C([C@H]1C[C@H]2C=C[C@H]1C21CC1)N1CCN(c2nccs2)CC1.

What is the InChIKey of [(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?

The InChIKey is PGOBDPIZAIFDFL-HZSPNIEDSA-N. The full InChI is InChI=1S/C17H21N3OS/c21-15(13-11-12-1-2-14(13)17(12)3-4-17)19-6-8-20(9-7-19)16-18-5-10-22-16/h1-2,5,10,12-14H,3-4,6-9,11H2/t12-,13+,14-/m1/s1.

What are the key properties of [(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?

[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 315.44 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 124800490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).