1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea

C30H28FN9O4S — CID 89302288

About 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea (PubChem CID 89302288) has the molecular formula C30H28FN9O4S and a molecular weight of 629.68 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea
• PubChem CID: 89302288
• Molecular Formula: C30H28FN9O4S
• Molecular Weight: 629.68 g/mol
• Exact Mass: 629.20
• IUPAC Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea
• SMILES: N#CCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(O)cn3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
• InChI: InChI=1S/C30H28FN9O4S/c31-20-6-4-18(5-7-20)13-35-30(44)38(11-10-32)39-17-26(42)40-23(12-21-8-9-22(41)14-34-21)28(43)37(16-25(39)40)15-19-2-1-3-24-27(19)36-29(33)45-24/h1-9,14,23,25,41H,11-13,15-17H2,(H2,33,36)(H,35,44)/t23-,25+/m0/s1
• InChIKey: OVSCKTRISNPCBC-UKILVPOCSA-N
• XLogP: 2.19
• TPSA: 172.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.68
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea?

The IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea (CID 89302288) is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea.

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

The canonical SMILES for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea is N#CCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(O)cn3)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-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea?

The InChIKey is OVSCKTRISNPCBC-UKILVPOCSA-N. The full InChI is InChI=1S/C30H28FN9O4S/c31-20-6-4-18(5-7-20)13-35-30(44)38(11-10-32)39-17-26(42)40-23(12-21-8-9-22(41)14-34-21)28(43)37(16-25(39)40)15-19-2-1-3-24-27(19)36-29(33)45-24/h1-9,14,23,25,41H,11-13,15-17H2,(H2,33,36)(H,35,44)/t23-,25+/m0/s1.

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

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 629.68 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 89302288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).