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

C34H37N9O4S — CID 89301867

About 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)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-(dimethylamino)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 89301867) has the molecular formula C34H37N9O4S and a molecular weight of 667.80 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)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-(dimethylamino)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: 89301867
• Molecular Formula: C34H37N9O4S
• Molecular Weight: 667.80 g/mol
• Exact Mass: 667.27
• IUPAC Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)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(N(C)C)cc4)C(=O)N(Cc4cccc5sc(N)nc45)C[C@@H]32)cc1
• InChI: InChI=1S/C34H37N9O4S/c1-39(2)25-11-7-22(8-12-25)17-27-32(45)40(19-24-5-4-6-28-31(24)38-33(36)48-28)20-29-42(21-30(44)43(27)29)41(16-15-35)34(46)37-18-23-9-13-26(47-3)14-10-23/h4-14,27,29H,16-21H2,1-3H3,(H2,36,38)(H,37,46)/t27-,29+/m0/s1
• InChIKey: KOBJYIKALPEGLX-LMSSTIIKSA-N
• XLogP: 3.03
• TPSA: 151.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.80
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(dimethylamino)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-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea (CID 89301867) is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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(N(C)C)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-(dimethylamino)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 KOBJYIKALPEGLX-LMSSTIIKSA-N. The full InChI is InChI=1S/C34H37N9O4S/c1-39(2)25-11-7-22(8-12-25)17-27-32(45)40(19-24-5-4-6-28-31(24)38-33(36)48-28)20-29-42(21-30(44)43(27)29)41(16-15-35)34(46)37-18-23-9-13-26(47-3)14-10-23/h4-14,27,29H,16-21H2,1-3H3,(H2,36,38)(H,37,46)/t27-,29+/m0/s1.

What are the key properties of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)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-(dimethylamino)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 667.80 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 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-[[4-(dimethylamino)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 89301867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).