(3R,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C18H19FN4O3S — CID 56854639

IUPAC(3R,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@H](CO)C(=O)N2C[C@@H](NCc3nc(-c4ccc(F)cc4)cs3)C[C@@H]12
InChIInChI=1S/C18H19FN4O3S/c19-11-3-1-10(2-4-11)14-9-27-16(21-14)6-20-12-5-15-17(25)22-13(8-24)18(26)23(15)7-12/h1-4,9,12-13,15,20,24H,5-8H2,(H,22,25)/t12-,13+,15-/m0/s1
InChIKeyBDEFKNSSSGPLCD-GUTXKFCHSA-N
MW390.44 g/mol
LogP0.50
Rot. Bonds5

About (3R,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3R,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56854639) has the molecular formula C18H19FN4O3S and a molecular weight of 390.44 g/mol. Its IUPAC name is (3R,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3R,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56854639
Molecular FormulaC18H19FN4O3S
Molecular Weight390.44 g/mol
Exact Mass390.12
IUPAC Name(3R,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@H](CO)C(=O)N2C[C@@H](NCc3nc(-c4ccc(F)cc4)cs3)C[C@@H]12
InChIInChI=1S/C18H19FN4O3S/c19-11-3-1-10(2-4-11)14-9-27-16(21-14)6-20-12-5-15-17(25)22-13(8-24)18(26)23(15)7-12/h1-4,9,12-13,15,20,24H,5-8H2,(H,22,25)/t12-,13+,15-/m0/s1
InChIKeyBDEFKNSSSGPLCD-GUTXKFCHSA-N
XLogP0.50
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3R,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56854639) is (3R,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3R,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3R,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1N[C@H](CO)C(=O)N2C[C@@H](NCc3nc(-c4ccc(F)cc4)cs3)C[C@@H]12.
What is the InChIKey of (3R,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is BDEFKNSSSGPLCD-GUTXKFCHSA-N. The full InChI is InChI=1S/C18H19FN4O3S/c19-11-3-1-10(2-4-11)14-9-27-16(21-14)6-20-12-5-15-17(25)22-13(8-24)18(26)23(15)7-12/h1-4,9,12-13,15,20,24H,5-8H2,(H,22,25)/t12-,13+,15-/m0/s1.
What are the key properties of (3R,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3R,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 390.44 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56854639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).