[(5aS,8aR)-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 124796129

IUPAC[(5aS,8aR)-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-/m0/s1
InChIKeyXCAVFJFWQMCLEG-KBPBESRZSA-N
MW349.48 g/mol
LogP2.18
Rot. Bonds3

About [(5aS,8aR)-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

[(5aS,8aR)-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 124796129) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is [(5aS,8aR)-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[(5aS,8aR)-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 CID124796129
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Name[(5aS,8aR)-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-/m0/s1
InChIKeyXCAVFJFWQMCLEG-KBPBESRZSA-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 [(5aS,8aR)-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

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Frequently Asked Questions

What is the IUPAC name of [(5aS,8aR)-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 [(5aS,8aR)-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 124796129) is [(5aS,8aR)-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 [(5aS,8aR)-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 [(5aS,8aR)-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 [(5aS,8aR)-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-KBPBESRZSA-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-/m0/s1.
What are the key properties of [(5aS,8aR)-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?
[(5aS,8aR)-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 [(5aS,8aR)-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 124796129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).