tert-butyl 4-[[3-(2-aminoprop-2-enyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate;ethane;prop-1-ene

C25H45N5O2S — CID 143409245

About tert-butyl 4-[[3-(2-aminoprop-2-enyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate;ethane;prop-1-ene

tert-butyl 4-[[3-(2-aminoprop-2-enyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate;ethane;prop-1-ene (PubChem CID 143409245) has the molecular formula C25H45N5O2S and a molecular weight of 479.74 g/mol. Its IUPAC name is tert-butyl 4-[[3-(2-aminoprop-2-enyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate;ethane;prop-1-ene.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-(2-aminoprop-2-enyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate;ethane;prop-1-ene
• PubChem CID: 143409245
• Molecular Formula: C25H45N5O2S
• Molecular Weight: 479.74 g/mol
• Exact Mass: 479.33
• IUPAC Name: tert-butyl 4-[[3-(2-aminoprop-2-enyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate;ethane;prop-1-ene
• SMILES: C=C(N)Cc1csc2nc(CN3CCN(C(=O)OC(C)(C)C)CC3)cn12.C=CC.CC.CC
• InChI: InChI=1S/C18H27N5O2S.C3H6.2C2H6/c1-13(19)9-15-12-26-16-20-14(11-23(15)16)10-21-5-7-22(8-6-21)17(24)25-18(2,3)4;1-3-2;2*1-2/h11-12H,1,5-10,19H2,2-4H3;3H,1H2,2H3;2*1-2H3
• InChIKey: ITFUVAAELJLXHK-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 76.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.74
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(2-aminoprop-2-enyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate;ethane;prop-1-ene?

The IUPAC name of tert-butyl 4-[[3-(2-aminoprop-2-enyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate;ethane;prop-1-ene (CID 143409245) is tert-butyl 4-[[3-(2-aminoprop-2-enyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate;ethane;prop-1-ene.

What is the SMILES notation for tert-butyl 4-[[3-(2-aminoprop-2-enyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate;ethane;prop-1-ene?

The canonical SMILES for tert-butyl 4-[[3-(2-aminoprop-2-enyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate;ethane;prop-1-ene is C=C(N)Cc1csc2nc(CN3CCN(C(=O)OC(C)(C)C)CC3)cn12.C=CC.CC.CC.

What is the InChIKey of tert-butyl 4-[[3-(2-aminoprop-2-enyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate;ethane;prop-1-ene?

The InChIKey is ITFUVAAELJLXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S.C3H6.2C2H6/c1-13(19)9-15-12-26-16-20-14(11-23(15)16)10-21-5-7-22(8-6-21)17(24)25-18(2,3)4;1-3-2;2*1-2/h11-12H,1,5-10,19H2,2-4H3;3H,1H2,2H3;2*1-2H3.

What are the key properties of tert-butyl 4-[[3-(2-aminoprop-2-enyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate;ethane;prop-1-ene?

tert-butyl 4-[[3-(2-aminoprop-2-enyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate;ethane;prop-1-ene has a molecular weight of 479.74 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-(2-aminoprop-2-enyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate;ethane;prop-1-ene is sourced from PubChem (CID 143409245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).