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]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea

C33H35N9O6S2 — CID 89353734

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]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea

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]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 89353734) has the molecular formula C33H35N9O6S2 and a molecular weight of 717.83 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]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea.

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]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea
• PubChem CID: 89353734
• Molecular Formula: C33H35N9O6S2
• Molecular Weight: 717.83 g/mol
• Exact Mass: 717.22
• 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]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea
• SMILES: COc1ccc(CNC(=O)N(CC#N)N2CC(=O)N3[C@@H](Cc4ccc(NS(C)(=O)=O)cc4)C(=O)N(Cc4cccc5sc(N)nc45)C[C@@H]32)cc1
• InChI: InChI=1S/C33H35N9O6S2/c1-48-25-12-8-22(9-13-25)17-36-33(45)40(15-14-34)41-20-29(43)42-26(16-21-6-10-24(11-7-21)38-50(2,46)47)31(44)39(19-28(41)42)18-23-4-3-5-27-30(23)37-32(35)49-27/h3-13,26,28,38H,15-20H2,1-2H3,(H2,35,37)(H,36,45)/t26-,28+/m0/s1
• InChIKey: JEXPKPCYZAKRTP-XTEPFMGCSA-N
• XLogP: 2.33
• TPSA: 194.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.83
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[4-(methanesulfonamido)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea?

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]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea (CID 89353734) 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]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea.

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]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea?

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]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)N(CC#N)N2CC(=O)N3[C@@H](Cc4ccc(NS(C)(=O)=O)cc4)C(=O)N(Cc4cccc5sc(N)nc45)C[C@@H]32)cc1.

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]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea?

The InChIKey is JEXPKPCYZAKRTP-XTEPFMGCSA-N. The full InChI is InChI=1S/C33H35N9O6S2/c1-48-25-12-8-22(9-13-25)17-36-33(45)40(15-14-34)41-20-29(43)42-26(16-21-6-10-24(11-7-21)38-50(2,46)47)31(44)39(19-28(41)42)18-23-4-3-5-27-30(23)37-32(35)49-27/h3-13,26,28,38H,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]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea?

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]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 717.83 g/mol, XLogP of 2.33, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 89353734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).