[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone

C16H19N3O2S2 — CID 97420304

IUPAC[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCO[C@@H]2CN(Cc3nccs3)C[C@@H]2C1
InChIInChI=1S/C16H19N3O2S2/c20-16(12-1-5-22-11-12)19-3-4-21-14-9-18(7-13(14)8-19)10-15-17-2-6-23-15/h1-2,5-6,11,13-14H,3-4,7-10H2/t13-,14-/m1/s1
InChIKeyXCAVFJFWQMCLEG-ZIAGYGMSSA-N
MW349.48 g/mol
LogP2.18
Rot. Bonds3

About [(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone

[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone (PubChem CID 97420304) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is [(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone
PubChem CID97420304
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Name[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCO[C@@H]2CN(Cc3nccs3)C[C@@H]2C1
InChIInChI=1S/C16H19N3O2S2/c20-16(12-1-5-22-11-12)19-3-4-21-14-9-18(7-13(14)8-19)10-15-17-2-6-23-15/h1-2,5-6,11,13-14H,3-4,7-10H2/t13-,14-/m1/s1
InChIKeyXCAVFJFWQMCLEG-ZIAGYGMSSA-N
XLogP2.18
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone 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 [(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone (CID 97420304) is [(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCO[C@@H]2CN(Cc3nccs3)C[C@@H]2C1.
What is the InChIKey of [(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone?
The InChIKey is XCAVFJFWQMCLEG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c20-16(12-1-5-22-11-12)19-3-4-21-14-9-18(7-13(14)8-19)10-15-17-2-6-23-15/h1-2,5-6,11,13-14H,3-4,7-10H2/t13-,14-/m1/s1.
What are the key properties of [(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone?
[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone has a molecular weight of 349.48 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97420304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).