1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea

C33H32Cl2N8O5S — CID 89305517

About 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea (PubChem CID 89305517) has the molecular formula C33H32Cl2N8O5S and a molecular weight of 723.64 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea
• PubChem CID: 89305517
• Molecular Formula: C33H32Cl2N8O5S
• Molecular Weight: 723.64 g/mol
• Exact Mass: 722.16
• IUPAC Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea
• SMILES: CC(C)N(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N2[C@@H](Cc3ccc4[nH]c(=O)oc4c3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
• InChI: InChI=1S/C33H32Cl2N8O5S/c1-17(2)43(32(46)37-13-19-6-8-21(34)22(35)10-19)41-16-28(44)42-24(11-18-7-9-23-25(12-18)48-33(47)38-23)30(45)40(15-27(41)42)14-20-4-3-5-26-29(20)39-31(36)49-26/h3-10,12,17,24,27H,11,13-16H2,1-2H3,(H2,36,39)(H,37,46)(H,38,47)/t24-,27+/m0/s1
• InChIKey: CTEBTVDGAMCPDI-RPLLCQBOSA-N
• XLogP: 4.58
• TPSA: 161.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.64
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea?

The IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea (CID 89305517) is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea.

What is the SMILES notation for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea?

The canonical SMILES for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea is CC(C)N(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N2[C@@H](Cc3ccc4[nH]c(=O)oc4c3)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]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea?

The InChIKey is CTEBTVDGAMCPDI-RPLLCQBOSA-N. The full InChI is InChI=1S/C33H32Cl2N8O5S/c1-17(2)43(32(46)37-13-19-6-8-21(34)22(35)10-19)41-16-28(44)42-24(11-18-7-9-23-25(12-18)48-33(47)38-23)30(45)40(15-27(41)42)14-20-4-3-5-26-29(20)39-31(36)49-26/h3-10,12,17,24,27H,11,13-16H2,1-2H3,(H2,36,39)(H,37,46)(H,38,47)/t24-,27+/m0/s1.

What are the key properties of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea?

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea has a molecular weight of 723.64 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea is sourced from PubChem (CID 89305517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).