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

C24H22ClFN4O2S — CID 56855974

IUPAC(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2ccc(Cl)cc2)C(=O)N2C[C@@H](NCc3nc(-c4ccc(F)cc4)cs3)C[C@@H]12
InChIInChI=1S/C24H22ClFN4O2S/c25-16-5-1-14(2-6-16)9-19-24(32)30-12-18(10-21(30)23(31)29-19)27-11-22-28-20(13-33-22)15-3-7-17(26)8-4-15/h1-8,13,18-19,21,27H,9-12H2,(H,29,31)/t18-,19-,21-/m0/s1
InChIKeyOMJUTFYHDIYVGY-ZJOUEHCJSA-N
MW484.98 g/mol
LogP3.40
Rot. Bonds6

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

(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56855974) has the molecular formula C24H22ClFN4O2S and a molecular weight of 484.98 g/mol. Its IUPAC name is (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56855974
Molecular FormulaC24H22ClFN4O2S
Molecular Weight484.98 g/mol
Exact Mass484.11
IUPAC Name(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2ccc(Cl)cc2)C(=O)N2C[C@@H](NCc3nc(-c4ccc(F)cc4)cs3)C[C@@H]12
InChIInChI=1S/C24H22ClFN4O2S/c25-16-5-1-14(2-6-16)9-19-24(32)30-12-18(10-21(30)23(31)29-19)27-11-22-28-20(13-33-22)15-3-7-17(26)8-4-15/h1-8,13,18-19,21,27H,9-12H2,(H,29,31)/t18-,19-,21-/m0/s1
InChIKeyOMJUTFYHDIYVGY-ZJOUEHCJSA-N
XLogP3.40
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-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)-3-[(4-chlorophenyl)methyl]-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56855974) is (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1N[C@@H](Cc2ccc(Cl)cc2)C(=O)N2C[C@@H](NCc3nc(-c4ccc(F)cc4)cs3)C[C@@H]12.
What is the InChIKey of (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is OMJUTFYHDIYVGY-ZJOUEHCJSA-N. The full InChI is InChI=1S/C24H22ClFN4O2S/c25-16-5-1-14(2-6-16)9-19-24(32)30-12-18(10-21(30)23(31)29-19)27-11-22-28-20(13-33-22)15-3-7-17(26)8-4-15/h1-8,13,18-19,21,27H,9-12H2,(H,29,31)/t18-,19-,21-/m0/s1.
What are the key properties of (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 484.98 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56855974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).