N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide

C34H36N8O5S — CID 89302341

About N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide

N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide (PubChem CID 89302341) has the molecular formula C34H36N8O5S and a molecular weight of 668.78 g/mol. Its IUPAC name is N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide.

Molecular Properties

• Compound Name: N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide
• PubChem CID: 89302341
• Molecular Formula: C34H36N8O5S
• Molecular Weight: 668.78 g/mol
• Exact Mass: 668.25
• IUPAC Name: N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide
• SMILES: C=CCN(C(=O)NCc1ccc(OC)cc1)N1CC(=O)N2[C@@H](Cc3ccc(NC=O)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
• InChI: InChI=1S/C34H36N8O5S/c1-3-15-40(34(46)36-17-23-9-13-26(47-2)14-10-23)41-20-30(44)42-27(16-22-7-11-25(12-8-22)37-21-43)32(45)39(19-29(41)42)18-24-5-4-6-28-31(24)38-33(35)48-28/h3-14,21,27,29H,1,15-20H2,2H3,(H2,35,38)(H,36,46)(H,37,43)/t27-,29+/m0/s1
• InChIKey: VDZSALXSAYXSIV-LMSSTIIKSA-N
• XLogP: 3.19
• TPSA: 153.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.78
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide?

The IUPAC name of N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide (CID 89302341) is N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide.

What is the SMILES notation for N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide?

The canonical SMILES for N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide is C=CCN(C(=O)NCc1ccc(OC)cc1)N1CC(=O)N2[C@@H](Cc3ccc(NC=O)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21.

What is the InChIKey of N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide?

The InChIKey is VDZSALXSAYXSIV-LMSSTIIKSA-N. The full InChI is InChI=1S/C34H36N8O5S/c1-3-15-40(34(46)36-17-23-9-13-26(47-2)14-10-23)41-20-30(44)42-27(16-22-7-11-25(12-8-22)37-21-43)32(45)39(19-29(41)42)18-24-5-4-6-28-31(24)38-33(35)48-28/h3-14,21,27,29H,1,15-20H2,2H3,(H2,35,38)(H,36,46)(H,37,43)/t27-,29+/m0/s1.

What are the key properties of N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide?

N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide has a molecular weight of 668.78 g/mol, XLogP of 3.19, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide is sourced from PubChem (CID 89302341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).