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

C33H34FN11O3S — CID 89305700

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

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea (PubChem CID 89305700) has the molecular formula C33H34FN11O3S and a molecular weight of 683.77 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea
• PubChem CID: 89305700
• Molecular Formula: C33H34FN11O3S
• Molecular Weight: 683.77 g/mol
• Exact Mass: 683.26
• IUPAC Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea
• SMILES: CCCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(-c4nn[nH]n4)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
• InChI: InChI=1S/C33H34FN11O3S/c1-2-14-43(33(48)36-16-21-8-12-24(34)13-9-21)44-19-28(46)45-25(15-20-6-10-22(11-7-20)30-38-40-41-39-30)31(47)42(18-27(44)45)17-23-4-3-5-26-29(23)37-32(35)49-26/h3-13,25,27H,2,14-19H2,1H3,(H2,35,37)(H,36,48)(H,38,39,40,41)/t25-,27+/m0/s1
• InChIKey: OCGGABULHNUPSP-AHKZPQOWSA-N
• XLogP: 3.16
• TPSA: 169.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.77
LogP ≤ 5	3.16
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-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea?

The IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea (CID 89305700) is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea.

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

The canonical SMILES for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea is CCCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(-c4nn[nH]n4)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]-3,6-dioxo-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea?

The InChIKey is OCGGABULHNUPSP-AHKZPQOWSA-N. The full InChI is InChI=1S/C33H34FN11O3S/c1-2-14-43(33(48)36-16-21-8-12-24(34)13-9-21)44-19-28(46)45-25(15-20-6-10-22(11-7-20)30-38-40-41-39-30)31(47)42(18-27(44)45)17-23-4-3-5-26-29(23)37-32(35)49-26/h3-13,25,27H,2,14-19H2,1H3,(H2,35,37)(H,36,48)(H,38,39,40,41)/t25-,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-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea?

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea has a molecular weight of 683.77 g/mol, XLogP of 3.16, 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-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea is sourced from PubChem (CID 89305700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).