(5aS,8aS)-7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-5-benzyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

C20H24N4O3S — CID 155496737

IUPAC(5aS,8aS)-7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-5-benzyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESNc1nc(CCC(=O)N2C[C@@H]3OCCC(=O)N(Cc4ccccc4)[C@H]3C2)cs1
InChIInChI=1S/C20H24N4O3S/c21-20-22-15(13-28-20)6-7-18(25)23-11-16-17(12-23)27-9-8-19(26)24(16)10-14-4-2-1-3-5-14/h1-5,13,16-17H,6-12H2,(H2,21,22)/t16-,17-/m0/s1
InChIKeyXRISNJMGCXWHJU-IRXDYDNUSA-N
MW400.50 g/mol
LogP1.69
Rot. Bonds5

About (5aS,8aS)-7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-5-benzyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

(5aS,8aS)-7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-5-benzyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 155496737) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is (5aS,8aS)-7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-5-benzyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-5-benzyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID155496737
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name(5aS,8aS)-7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-5-benzyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESNc1nc(CCC(=O)N2C[C@@H]3OCCC(=O)N(Cc4ccccc4)[C@H]3C2)cs1
InChIInChI=1S/C20H24N4O3S/c21-20-22-15(13-28-20)6-7-18(25)23-11-16-17(12-23)27-9-8-19(26)24(16)10-14-4-2-1-3-5-14/h1-5,13,16-17H,6-12H2,(H2,21,22)/t16-,17-/m0/s1
InChIKeyXRISNJMGCXWHJU-IRXDYDNUSA-N
XLogP1.69
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5aS,8aS)-7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-5-benzyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one with MolForge

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Related Compounds

N-[3-[(5aS,8aS)-5-benzyl-4-oxo-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-7-yl]-3-oxopropyl]methanesulfonamide
CID 154564499
(5aS,8aS)-5-benzyl-7-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 155500735
(5aS,8aS)-5-benzyl-7-(1H-pyrazole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 155495238
(5aS,8aS)-5-benzyl-7-(2-oxo-2-piperidin-1-ylethyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154819072
3-(2-amino-1,3-thiazol-4-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 162626101
(5aS,8aS)-5-benzyl-7-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154817464
(5aS,8aS)-5-benzyl-7-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154571757
(5aS,8aS)-5-benzyl-7-(1H-indole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154569571
(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775203
(5aS,8aS)-5-benzyl-7-(3-methylbut-2-enyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154820936
(5aS,8aS)-5-benzyl-7-propylsulfonyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154568163
N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2-(4-benzylmorpholin-2-yl)acetamide
CID 91784573

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-5-benzyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-5-benzyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 155496737) is (5aS,8aS)-7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-5-benzyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.
What is the SMILES notation for (5aS,8aS)-7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-5-benzyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-5-benzyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is Nc1nc(CCC(=O)N2C[C@@H]3OCCC(=O)N(Cc4ccccc4)[C@H]3C2)cs1.
What is the InChIKey of (5aS,8aS)-7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-5-benzyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is XRISNJMGCXWHJU-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H24N4O3S/c21-20-22-15(13-28-20)6-7-18(25)23-11-16-17(12-23)27-9-8-19(26)24(16)10-14-4-2-1-3-5-14/h1-5,13,16-17H,6-12H2,(H2,21,22)/t16-,17-/m0/s1.
What are the key properties of (5aS,8aS)-7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-5-benzyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-5-benzyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 400.50 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-5-benzyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 155496737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).