1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propan-2-ylurea

C33H33FN8O5S — CID 89353603

About 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propan-2-ylurea

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propan-2-ylurea (PubChem CID 89353603) has the molecular formula C33H33FN8O5S and a molecular weight of 672.74 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propan-2-ylurea
• PubChem CID: 89353603
• Molecular Formula: C33H33FN8O5S
• Molecular Weight: 672.74 g/mol
• Exact Mass: 672.23
• IUPAC Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propan-2-ylurea
• SMILES: CC(C)N(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc4oc(=O)[nH]c4c3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
• InChI: InChI=1S/C33H33FN8O5S/c1-18(2)42(32(45)36-14-19-6-9-22(34)10-7-19)40-17-28(43)41-24(13-20-8-11-25-23(12-20)37-33(46)47-25)30(44)39(16-27(40)41)15-21-4-3-5-26-29(21)38-31(35)48-26/h3-12,18,24,27H,13-17H2,1-2H3,(H2,35,38)(H,36,45)(H,37,46)/t24-,27+/m0/s1
• InChIKey: HALOVBUCQSSZPB-RPLLCQBOSA-N
• XLogP: 3.41
• TPSA: 161.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.74
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propan-2-ylurea?

The IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propan-2-ylurea (CID 89353603) is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propan-2-ylurea.

What is the SMILES notation for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propan-2-ylurea?

The canonical SMILES for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propan-2-ylurea is CC(C)N(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc4oc(=O)[nH]c4c3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21.

What is the InChIKey of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propan-2-ylurea?

The InChIKey is HALOVBUCQSSZPB-RPLLCQBOSA-N. The full InChI is InChI=1S/C33H33FN8O5S/c1-18(2)42(32(45)36-14-19-6-9-22(34)10-7-19)40-17-28(43)41-24(13-20-8-11-25-23(12-20)37-33(46)47-25)30(44)39(16-27(40)41)15-21-4-3-5-26-29(21)38-31(35)48-26/h3-12,18,24,27H,13-17H2,1-2H3,(H2,35,38)(H,36,45)(H,37,46)/t24-,27+/m0/s1.

What are the key properties of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propan-2-ylurea?

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propan-2-ylurea has a molecular weight of 672.74 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propan-2-ylurea is sourced from PubChem (CID 89353603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).