[(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone

C18H25N3OS — CID 98138309

About [(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone

[(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 98138309) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is [(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
• PubChem CID: 98138309
• Molecular Formula: C18H25N3OS
• Molecular Weight: 331.49 g/mol
• Exact Mass: 331.17
• IUPAC Name: [(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
• SMILES: C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N1CCN(c3nccs3)CC1)C2
• InChI: InChI=1S/C18H25N3OS/c1-13-17(2,3)14-4-5-18(13,12-14)15(22)20-7-9-21(10-8-20)16-19-6-11-23-16/h6,11,14H,1,4-5,7-10,12H2,2-3H3/t14-,18+/m0/s1
• InChIKey: VGCUAMZVHIVMOY-KBXCAEBGSA-N
• XLogP: 3.17
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.49
LogP ≤ 5	3.17
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,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?

The IUPAC name of [(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone (CID 98138309) is [(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?

The canonical SMILES for [(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone is C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N1CCN(c3nccs3)CC1)C2.

What is the InChIKey of [(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?

The InChIKey is VGCUAMZVHIVMOY-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-13-17(2,3)14-4-5-18(13,12-14)15(22)20-7-9-21(10-8-20)16-19-6-11-23-16/h6,11,14H,1,4-5,7-10,12H2,2-3H3/t14-,18+/m0/s1.

What are the key properties of [(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?

[(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 331.49 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 98138309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).