1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea

C25H26FN7O3S — CID 89302132

About 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea

1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea (PubChem CID 89302132) has the molecular formula C25H26FN7O3S and a molecular weight of 523.59 g/mol. Its IUPAC name is 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea.

Molecular Properties

• Compound Name: 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea
• PubChem CID: 89302132
• Molecular Formula: C25H26FN7O3S
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.18
• IUPAC Name: 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea
• SMILES: C=CCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2CC(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
• InChI: InChI=1S/C25H26FN7O3S/c1-2-10-32(25(36)28-11-16-6-8-18(26)9-7-16)33-15-22(35)31-14-21(34)30(13-20(31)33)12-17-4-3-5-19-23(17)29-24(27)37-19/h2-9,20H,1,10-15H2,(H2,27,29)(H,28,36)/t20-/m0/s1
• InChIKey: RHXCWONTQARHHK-FQEVSTJZSA-N
• XLogP: 2.14
• TPSA: 115.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
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 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea?

The IUPAC name of 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea (CID 89302132) is 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea.

What is the SMILES notation for 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea?

The canonical SMILES for 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea is C=CCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2CC(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21.

What is the InChIKey of 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea?

The InChIKey is RHXCWONTQARHHK-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26FN7O3S/c1-2-10-32(25(36)28-11-16-6-8-18(26)9-7-16)33-15-22(35)31-14-21(34)30(13-20(31)33)12-17-4-3-5-19-23(17)29-24(27)37-19/h2-9,20H,1,10-15H2,(H2,27,29)(H,28,36)/t20-/m0/s1.

What are the key properties of 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea?

1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea has a molecular weight of 523.59 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea is sourced from PubChem (CID 89302132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).