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

C19H21FN4O3S — CID 56852928

IUPAC(3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3nc(-c4ccc(F)cc4)cs3)CN2C1=O
InChIInChI=1S/C19H21FN4O3S/c1-10(25)17-19(27)24-8-13(6-15(24)18(26)23-17)21-7-16-22-14(9-28-16)11-2-4-12(20)5-3-11/h2-5,9-10,13,15,17,21,25H,6-8H2,1H3,(H,23,26)/t10-,13+,15+,17+/m1/s1
InChIKeyCEIYJEZTMLHECU-NWLDYVSISA-N
MW404.47 g/mol
LogP0.89
Rot. Bonds5

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

(3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56852928) has the molecular formula C19H21FN4O3S and a molecular weight of 404.47 g/mol. Its IUPAC name is (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56852928
Molecular FormulaC19H21FN4O3S
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC Name(3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3nc(-c4ccc(F)cc4)cs3)CN2C1=O
InChIInChI=1S/C19H21FN4O3S/c1-10(25)17-19(27)24-8-13(6-15(24)18(26)23-17)21-7-16-22-14(9-28-16)11-2-4-12(20)5-3-11/h2-5,9-10,13,15,17,21,25H,6-8H2,1H3,(H,23,26)/t10-,13+,15+,17+/m1/s1
InChIKeyCEIYJEZTMLHECU-NWLDYVSISA-N
XLogP0.89
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56852928) is (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3nc(-c4ccc(F)cc4)cs3)CN2C1=O.
What is the InChIKey of (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is CEIYJEZTMLHECU-NWLDYVSISA-N. The full InChI is InChI=1S/C19H21FN4O3S/c1-10(25)17-19(27)24-8-13(6-15(24)18(26)23-17)21-7-16-22-14(9-28-16)11-2-4-12(20)5-3-11/h2-5,9-10,13,15,17,21,25H,6-8H2,1H3,(H,23,26)/t10-,13+,15+,17+/m1/s1.
What are the key properties of (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 404.47 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56852928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).