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

C37H42N8O5S — CID 89353746

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

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[[(2E)-2-propylidene-3H-1,3-benzoxazol-6-yl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propan-2-ylurea (PubChem CID 89353746) has the molecular formula C37H42N8O5S and a molecular weight of 710.86 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[[(2E)-2-propylidene-3H-1,3-benzoxazol-6-yl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)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-[[(2E)-2-propylidene-3H-1,3-benzoxazol-6-yl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propan-2-ylurea
• PubChem CID: 89353746
• Molecular Formula: C37H42N8O5S
• Molecular Weight: 710.86 g/mol
• Exact Mass: 710.30
• IUPAC Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[[(2E)-2-propylidene-3H-1,3-benzoxazol-6-yl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propan-2-ylurea
• SMILES: CC/C=C1\Nc2ccc(C[C@H]3C(=O)N(Cc4cccc5sc(N)nc45)C[C@H]4N3C(=O)CN4N(C(=O)NCc3ccc(OC)cc3)C(C)C)cc2O1
• InChI: InChI=1S/C37H42N8O5S/c1-5-7-31-40-27-15-12-24(17-29(27)50-31)16-28-35(47)42(19-25-8-6-9-30-34(25)41-36(38)51-30)20-32-43(21-33(46)44(28)32)45(22(2)3)37(48)39-18-23-10-13-26(49-4)14-11-23/h6-15,17,22,28,32,40H,5,16,18-21H2,1-4H3,(H2,38,41)(H,39,48)/b31-7+/t28-,32+/m0/s1
• InChIKey: WOMGWPZJZPCIFR-CAOXLZFBSA-N
• XLogP: 4.90
• TPSA: 145.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.86
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[(2E)-2-propylidene-3H-1,3-benzoxazol-6-yl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)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-[[(2E)-2-propylidene-3H-1,3-benzoxazol-6-yl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propan-2-ylurea (CID 89353746) is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[[(2E)-2-propylidene-3H-1,3-benzoxazol-6-yl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)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-[[(2E)-2-propylidene-3H-1,3-benzoxazol-6-yl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)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-[[(2E)-2-propylidene-3H-1,3-benzoxazol-6-yl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propan-2-ylurea is CC/C=C1\Nc2ccc(C[C@H]3C(=O)N(Cc4cccc5sc(N)nc45)C[C@H]4N3C(=O)CN4N(C(=O)NCc3ccc(OC)cc3)C(C)C)cc2O1.

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

The InChIKey is WOMGWPZJZPCIFR-CAOXLZFBSA-N. The full InChI is InChI=1S/C37H42N8O5S/c1-5-7-31-40-27-15-12-24(17-29(27)50-31)16-28-35(47)42(19-25-8-6-9-30-34(25)41-36(38)51-30)20-32-43(21-33(46)44(28)32)45(22(2)3)37(48)39-18-23-10-13-26(49-4)14-11-23/h6-15,17,22,28,32,40H,5,16,18-21H2,1-4H3,(H2,38,41)(H,39,48)/b31-7+/t28-,32+/m0/s1.

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

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[[(2E)-2-propylidene-3H-1,3-benzoxazol-6-yl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propan-2-ylurea has a molecular weight of 710.86 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 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]-3,6-dioxo-5-[[(2E)-2-propylidene-3H-1,3-benzoxazol-6-yl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propan-2-ylurea is sourced from PubChem (CID 89353746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).