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

C26H30FN7O3S — CID 89168913

IUPAC1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propan-2-ylurea
SMILESCNC(=O)N(C(C)C)N1CC(=O)N2[C@@H](Cc3ccc(F)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C26H30FN7O3S/c1-15(2)34(26(37)29-3)32-14-22(35)33-19(11-16-7-9-18(27)10-8-16)24(36)31(13-21(32)33)12-17-5-4-6-20-23(17)30-25(28)38-20/h4-10,15,19,21H,11-14H2,1-3H3,(H2,28,30)(H,29,37)/t19-,21+/m0/s1
InChIKeyGLHUYXYHSDXTRN-PZJWPPBQSA-N
MW539.64 g/mol
LogP2.41
Rot. Bonds6

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

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propan-2-ylurea (PubChem CID 89168913) has the molecular formula C26H30FN7O3S and a molecular weight of 539.64 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propan-2-ylurea
PubChem CID89168913
Molecular FormulaC26H30FN7O3S
Molecular Weight539.64 g/mol
Exact Mass539.21
IUPAC Name1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propan-2-ylurea
SMILESCNC(=O)N(C(C)C)N1CC(=O)N2[C@@H](Cc3ccc(F)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C26H30FN7O3S/c1-15(2)34(26(37)29-3)32-14-22(35)33-19(11-16-7-9-18(27)10-8-16)24(36)31(13-21(32)33)12-17-5-4-6-20-23(17)30-25(28)38-20/h4-10,15,19,21H,11-14H2,1-3H3,(H2,28,30)(H,29,37)/t19-,21+/m0/s1
InChIKeyGLHUYXYHSDXTRN-PZJWPPBQSA-N
XLogP2.41
TPSA115.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propan-2-ylurea?
The IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propan-2-ylurea (CID 89168913) is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propan-2-ylurea.
What is the SMILES notation for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propan-2-ylurea?
The canonical SMILES for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propan-2-ylurea is CNC(=O)N(C(C)C)N1CC(=O)N2[C@@H](Cc3ccc(F)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]-5-[(4-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propan-2-ylurea?
The InChIKey is GLHUYXYHSDXTRN-PZJWPPBQSA-N. The full InChI is InChI=1S/C26H30FN7O3S/c1-15(2)34(26(37)29-3)32-14-22(35)33-19(11-16-7-9-18(27)10-8-16)24(36)31(13-21(32)33)12-17-5-4-6-20-23(17)30-25(28)38-20/h4-10,15,19,21H,11-14H2,1-3H3,(H2,28,30)(H,29,37)/t19-,21+/m0/s1.
What are the key properties of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propan-2-ylurea?
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propan-2-ylurea has a molecular weight of 539.64 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(4-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propan-2-ylurea is sourced from PubChem (CID 89168913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).