[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate

C34H33Cl2N9O5S — CID 89232934

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

[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate (PubChem CID 89232934) has the molecular formula C34H33Cl2N9O5S and a molecular weight of 750.67 g/mol. Its IUPAC name is [4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate
• PubChem CID: 89232934
• Molecular Formula: C34H33Cl2N9O5S
• Molecular Weight: 750.67 g/mol
• Exact Mass: 749.17
• IUPAC Name: [4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)Oc1ccc(C[C@H]2C(=O)N(Cc3cccc4sc(N)nc34)C[C@H]3N2C(=O)CN3N(CC#N)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C34H33Cl2N9O5S/c1-41(2)34(49)50-23-9-6-20(7-10-23)15-26-31(47)42(17-22-4-3-5-27-30(22)40-32(38)51-27)18-28-44(19-29(46)45(26)28)43(13-12-37)33(48)39-16-21-8-11-24(35)25(36)14-21/h3-11,14,26,28H,13,15-19H2,1-2H3,(H2,38,40)(H,39,48)/t26-,28+/m0/s1
• InChIKey: QUVOABNZQJLASV-XTEPFMGCSA-N
• XLogP: 4.32
• TPSA: 168.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.67
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
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 [4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate?

The IUPAC name of [4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate (CID 89232934) is [4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate.

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

The canonical SMILES for [4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc(C[C@H]2C(=O)N(Cc3cccc4sc(N)nc34)C[C@H]3N2C(=O)CN3N(CC#N)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1.

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

The InChIKey is QUVOABNZQJLASV-XTEPFMGCSA-N. The full InChI is InChI=1S/C34H33Cl2N9O5S/c1-41(2)34(49)50-23-9-6-20(7-10-23)15-26-31(47)42(17-22-4-3-5-27-30(22)40-32(38)51-27)18-28-44(19-29(46)45(26)28)43(13-12-37)33(48)39-16-21-8-11-24(35)25(36)14-21/h3-11,14,26,28H,13,15-19H2,1-2H3,(H2,38,40)(H,39,48)/t26-,28+/m0/s1.

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

[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 750.67 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 89232934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).