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

C24H23ClN4O2S — CID 56858759

IUPAC(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[(4-phenyl-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(-c4ccccc4)cs3)C[C@@H]12
InChIInChI=1S/C24H23ClN4O2S/c25-17-8-6-15(7-9-17)10-19-24(31)29-13-18(11-21(29)23(30)28-19)26-12-22-27-20(14-32-22)16-4-2-1-3-5-16/h1-9,14,18-19,21,26H,10-13H2,(H,28,30)/t18-,19-,21-/m0/s1
InChIKeySXZLVJGKWKYPPM-ZJOUEHCJSA-N
MW466.99 g/mol
LogP3.26
Rot. Bonds6

About (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[(4-phenyl-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-phenyl-1,3-thiazol-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56858759) has the molecular formula C24H23ClN4O2S and a molecular weight of 466.99 g/mol. Its IUPAC name is (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[(4-phenyl-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-phenyl-1,3-thiazol-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56858759
Molecular FormulaC24H23ClN4O2S
Molecular Weight466.99 g/mol
Exact Mass466.12
IUPAC Name(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[(4-phenyl-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(-c4ccccc4)cs3)C[C@@H]12
InChIInChI=1S/C24H23ClN4O2S/c25-17-8-6-15(7-9-17)10-19-24(31)29-13-18(11-21(29)23(30)28-19)26-12-22-27-20(14-32-22)16-4-2-1-3-5-16/h1-9,14,18-19,21,26H,10-13H2,(H,28,30)/t18-,19-,21-/m0/s1
InChIKeySXZLVJGKWKYPPM-ZJOUEHCJSA-N
XLogP3.26
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[(4-phenyl-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-phenyl-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-phenyl-1,3-thiazol-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56858759) is (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[(4-phenyl-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-phenyl-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-phenyl-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(-c4ccccc4)cs3)C[C@@H]12.
What is the InChIKey of (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[(4-phenyl-1,3-thiazol-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is SXZLVJGKWKYPPM-ZJOUEHCJSA-N. The full InChI is InChI=1S/C24H23ClN4O2S/c25-17-8-6-15(7-9-17)10-19-24(31)29-13-18(11-21(29)23(30)28-19)26-12-22-27-20(14-32-22)16-4-2-1-3-5-16/h1-9,14,18-19,21,26H,10-13H2,(H,28,30)/t18-,19-,21-/m0/s1.
What are the key properties of (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[(4-phenyl-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-phenyl-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 466.99 g/mol, XLogP of 3.26, 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-phenyl-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 56858759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).