1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-aminophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propylurea

C26H32N8O3S — CID 89305587

About 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-aminophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propylurea

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-aminophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propylurea (PubChem CID 89305587) has the molecular formula C26H32N8O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-aminophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-aminophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propylurea
• PubChem CID: 89305587
• Molecular Formula: C26H32N8O3S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.23
• IUPAC Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-aminophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propylurea
• SMILES: CCCN(C(=O)NC)N1CC(=O)N2[C@@H](Cc3ccc(N)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
• InChI: InChI=1S/C26H32N8O3S/c1-3-11-32(26(37)29-2)33-15-22(35)34-19(12-16-7-9-18(27)10-8-16)24(36)31(14-21(33)34)13-17-5-4-6-20-23(17)30-25(28)38-20/h4-10,19,21H,3,11-15,27H2,1-2H3,(H2,28,30)(H,29,37)/t19-,21+/m0/s1
• InChIKey: CWZYVDFTDQPCNS-PZJWPPBQSA-N
• XLogP: 1.85
• TPSA: 141.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-aminophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propylurea?

The IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-aminophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propylurea (CID 89305587) is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-aminophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propylurea.

What is the SMILES notation for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-aminophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propylurea?

The canonical SMILES for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-aminophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propylurea is CCCN(C(=O)NC)N1CC(=O)N2[C@@H](Cc3ccc(N)cc3)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]-5-[(4-aminophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propylurea?

The InChIKey is CWZYVDFTDQPCNS-PZJWPPBQSA-N. The full InChI is InChI=1S/C26H32N8O3S/c1-3-11-32(26(37)29-2)33-15-22(35)34-19(12-16-7-9-18(27)10-8-16)24(36)31(14-21(33)34)13-17-5-4-6-20-23(17)30-25(28)38-20/h4-10,19,21H,3,11-15,27H2,1-2H3,(H2,28,30)(H,29,37)/t19-,21+/m0/s1.

What are the key properties of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-aminophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propylurea?

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-aminophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propylurea has a molecular weight of 536.66 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-aminophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propylurea is sourced from PubChem (CID 89305587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).