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

C31H38N8O4S — CID 118929782

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

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(2-methylidene-3H-1,3-benzoxazol-6-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-propylurea (PubChem CID 118929782) has the molecular formula C31H38N8O4S and a molecular weight of 618.76 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(2-methylidene-3H-1,3-benzoxazol-6-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-propylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(2-methylidene-3H-1,3-benzoxazol-6-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-propylurea
• PubChem CID: 118929782
• Molecular Formula: C31H38N8O4S
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.27
• IUPAC Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(2-methylidene-3H-1,3-benzoxazol-6-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-propylurea
• SMILES: C=C1Nc2ccc(C[C@H]3C(=O)N(Cc4cccc5sc(N)nc45)C[C@H]4N3C(=O)CN4N(CCC)C(=O)NCCCC)cc2O1
• InChI: InChI=1S/C31H38N8O4S/c1-4-6-12-33-31(42)37(13-5-2)38-18-27(40)39-23(14-20-10-11-22-24(15-20)43-19(3)34-22)29(41)36(17-26(38)39)16-21-8-7-9-25-28(21)35-30(32)44-25/h7-11,15,23,26,34H,3-6,12-14,16-18H2,1-2H3,(H2,32,35)(H,33,42)/t23-,26+/m0/s1
• InChIKey: BLAWHMYKTHVGFP-JYFHCDHNSA-N
• XLogP: 3.71
• TPSA: 136.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(2-methylidene-3H-1,3-benzoxazol-6-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-propylurea?

The IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(2-methylidene-3H-1,3-benzoxazol-6-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-propylurea (CID 118929782) is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(2-methylidene-3H-1,3-benzoxazol-6-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-propylurea.

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

The canonical SMILES for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(2-methylidene-3H-1,3-benzoxazol-6-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-propylurea is C=C1Nc2ccc(C[C@H]3C(=O)N(Cc4cccc5sc(N)nc45)C[C@H]4N3C(=O)CN4N(CCC)C(=O)NCCCC)cc2O1.

What is the InChIKey of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(2-methylidene-3H-1,3-benzoxazol-6-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-propylurea?

The InChIKey is BLAWHMYKTHVGFP-JYFHCDHNSA-N. The full InChI is InChI=1S/C31H38N8O4S/c1-4-6-12-33-31(42)37(13-5-2)38-18-27(40)39-23(14-20-10-11-22-24(15-20)43-19(3)34-22)29(41)36(17-26(38)39)16-21-8-7-9-25-28(21)35-30(32)44-25/h7-11,15,23,26,34H,3-6,12-14,16-18H2,1-2H3,(H2,32,35)(H,33,42)/t23-,26+/m0/s1.

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

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(2-methylidene-3H-1,3-benzoxazol-6-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-propylurea has a molecular weight of 618.76 g/mol, XLogP of 3.71, 10 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]-5-[(2-methylidene-3H-1,3-benzoxazol-6-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-propylurea is sourced from PubChem (CID 118929782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).