4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-3,6-dioxo-5-[[4-(sulfinatoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-7-yl]methyl]-2-amino-1,3-benzothiazole

C31H29FN9O5S2- — CID 89305499

About 4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-3,6-dioxo-5-[[4-(sulfinatoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-7-yl]methyl]-2-amino-1,3-benzothiazole

4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-3,6-dioxo-5-[[4-(sulfinatoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-7-yl]methyl]-2-amino-1,3-benzothiazole (PubChem CID 89305499) has the molecular formula C31H29FN9O5S2- and a molecular weight of 690.76 g/mol. Its IUPAC name is 4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-3,6-dioxo-5-[[4-(sulfinatoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-7-yl]methyl]-2-amino-1,3-benzothiazole.

Molecular Properties

• Compound Name: 4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-3,6-dioxo-5-[[4-(sulfinatoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-7-yl]methyl]-2-amino-1,3-benzothiazole
• PubChem CID: 89305499
• Molecular Formula: C31H29FN9O5S2-
• Molecular Weight: 690.76 g/mol
• Exact Mass: 690.17
• IUPAC Name: 4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-3,6-dioxo-5-[[4-(sulfinatoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-7-yl]methyl]-2-amino-1,3-benzothiazole
• SMILES: N#CCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(NS(=O)[O-])cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
• InChI: InChI=1S/C31H30FN9O5S2/c32-22-8-4-20(5-9-22)15-35-31(44)39(13-12-33)40-18-27(42)41-24(14-19-6-10-23(11-7-19)37-48(45)46)29(43)38(17-26(40)41)16-21-2-1-3-25-28(21)36-30(34)47-25/h1-11,24,26,37H,13-18H2,(H2,34,36)(H,35,44)(H,45,46)/p-1/t24-,26+/m0/s1
• InChIKey: YCTWMFGLCVFLBQ-AZGAKELHSA-M
• XLogP: 2.30
• TPSA: 191.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.76
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-3,6-dioxo-5-[[4-(sulfinatoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-7-yl]methyl]-2-amino-1,3-benzothiazole?

The IUPAC name of 4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-3,6-dioxo-5-[[4-(sulfinatoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-7-yl]methyl]-2-amino-1,3-benzothiazole (CID 89305499) is 4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-3,6-dioxo-5-[[4-(sulfinatoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-7-yl]methyl]-2-amino-1,3-benzothiazole.

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

The canonical SMILES for 4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-3,6-dioxo-5-[[4-(sulfinatoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-7-yl]methyl]-2-amino-1,3-benzothiazole is N#CCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(NS(=O)[O-])cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21.

What is the InChIKey of 4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-3,6-dioxo-5-[[4-(sulfinatoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-7-yl]methyl]-2-amino-1,3-benzothiazole?

The InChIKey is YCTWMFGLCVFLBQ-AZGAKELHSA-M. The full InChI is InChI=1S/C31H30FN9O5S2/c32-22-8-4-20(5-9-22)15-35-31(44)39(13-12-33)40-18-27(42)41-24(14-19-6-10-23(11-7-19)37-48(45)46)29(43)38(17-26(40)41)16-21-2-1-3-25-28(21)36-30(34)47-25/h1-11,24,26,37H,13-18H2,(H2,34,36)(H,35,44)(H,45,46)/p-1/t24-,26+/m0/s1.

What are the key properties of 4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-3,6-dioxo-5-[[4-(sulfinatoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-7-yl]methyl]-2-amino-1,3-benzothiazole?

4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-3,6-dioxo-5-[[4-(sulfinatoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-7-yl]methyl]-2-amino-1,3-benzothiazole has a molecular weight of 690.76 g/mol, XLogP of 2.30, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-3,6-dioxo-5-[[4-(sulfinatoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-7-yl]methyl]-2-amino-1,3-benzothiazole is sourced from PubChem (CID 89305499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).