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

C30H29F2N7O4S — CID 89353760

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

1-[(5S,8aS)-7-[(2-amino-7-fluoro-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea (PubChem CID 89353760) has the molecular formula C30H29F2N7O4S and a molecular weight of 621.67 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(2-amino-7-fluoro-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-7-[(2-amino-7-fluoro-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea
• PubChem CID: 89353760
• Molecular Formula: C30H29F2N7O4S
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.20
• IUPAC Name: 1-[(5S,8aS)-7-[(2-amino-7-fluoro-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea
• SMILES: CN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3ccc(F)c4sc(N)nc34)C[C@@H]21
• InChI: InChI=1S/C30H29F2N7O4S/c1-36(30(43)34-13-18-2-7-20(31)8-3-18)38-16-25(41)39-23(12-17-4-9-21(40)10-5-17)28(42)37(15-24(38)39)14-19-6-11-22(32)27-26(19)35-29(33)44-27/h2-11,23-24,40H,12-16H2,1H3,(H2,33,35)(H,34,43)/t23-,24+/m0/s1
• InChIKey: ZJKYVLXSWYAPSI-BJKOFHAPSA-N
• XLogP: 3.04
• TPSA: 135.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-[(2-amino-7-fluoro-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea?

The IUPAC name of 1-[(5S,8aS)-7-[(2-amino-7-fluoro-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea (CID 89353760) is 1-[(5S,8aS)-7-[(2-amino-7-fluoro-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea.

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

The canonical SMILES for 1-[(5S,8aS)-7-[(2-amino-7-fluoro-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea is CN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3ccc(F)c4sc(N)nc34)C[C@@H]21.

What is the InChIKey of 1-[(5S,8aS)-7-[(2-amino-7-fluoro-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea?

The InChIKey is ZJKYVLXSWYAPSI-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H29F2N7O4S/c1-36(30(43)34-13-18-2-7-20(31)8-3-18)38-16-25(41)39-23(12-17-4-9-21(40)10-5-17)28(42)37(15-24(38)39)14-19-6-11-22(32)27-26(19)35-29(33)44-27/h2-11,23-24,40H,12-16H2,1H3,(H2,33,35)(H,34,43)/t23-,24+/m0/s1.

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

1-[(5S,8aS)-7-[(2-amino-7-fluoro-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea has a molecular weight of 621.67 g/mol, XLogP of 3.04, 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-7-fluoro-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 89353760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).