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

C33H37FN8O5S2 — CID 89353661

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

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(methanesulfonamido)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea (PubChem CID 89353661) has the molecular formula C33H37FN8O5S2 and a molecular weight of 708.84 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(methanesulfonamido)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(methanesulfonamido)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea
• PubChem CID: 89353661
• Molecular Formula: C33H37FN8O5S2
• Molecular Weight: 708.84 g/mol
• Exact Mass: 708.23
• IUPAC Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(methanesulfonamido)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea
• SMILES: CCCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(NS(C)(=O)=O)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
• InChI: InChI=1S/C33H37FN8O5S2/c1-3-15-40(33(45)36-17-22-7-11-24(34)12-8-22)41-20-29(43)42-26(16-21-9-13-25(14-10-21)38-49(2,46)47)31(44)39(19-28(41)42)18-23-5-4-6-27-30(23)37-32(35)48-27/h4-14,26,28,38H,3,15-20H2,1-2H3,(H2,35,37)(H,36,45)/t26-,28+/m0/s1
• InChIKey: UOOFLMUIJCAUOI-XTEPFMGCSA-N
• XLogP: 3.35
• TPSA: 161.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.84
LogP ≤ 5	3.35
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]-5-[[4-(methanesulfonamido)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea?

The IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(methanesulfonamido)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea (CID 89353661) is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(methanesulfonamido)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea.

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

The canonical SMILES for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(methanesulfonamido)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea is CCCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(NS(C)(=O)=O)cc3)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]-5-[[4-(methanesulfonamido)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea?

The InChIKey is UOOFLMUIJCAUOI-XTEPFMGCSA-N. The full InChI is InChI=1S/C33H37FN8O5S2/c1-3-15-40(33(45)36-17-22-7-11-24(34)12-8-22)41-20-29(43)42-26(16-21-9-13-25(14-10-21)38-49(2,46)47)31(44)39(19-28(41)42)18-23-5-4-6-27-30(23)37-32(35)48-27/h4-14,26,28,38H,3,15-20H2,1-2H3,(H2,35,37)(H,36,45)/t26-,28+/m0/s1.

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

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(methanesulfonamido)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea has a molecular weight of 708.84 g/mol, XLogP of 3.35, 11 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]-5-[[4-(methanesulfonamido)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea is sourced from PubChem (CID 89353661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).