[(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;2,2,2-trifluoroacetic acid

C18H20F3N3O4S2 — CID 127023145

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;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCO[C@@H]2CN(Cc3nccs3)C[C@@H]2C1
InChIInChI=1S/C16H19N3O2S2.C2HF3O2/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;3-2(4,5)1(6)7/h1-2,5-6,11,13-14H,3-4,7-10H2;(H,6,7)/t13-,14-;/m1./s1
InChIKeyZTGCDYVTVFISQF-DTPOWOMPSA-N
MW463.50 g/mol
LogP2.81
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;2,2,2-trifluoroacetic acid

[(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;2,2,2-trifluoroacetic acid (PubChem CID 127023145) has the molecular formula C18H20F3N3O4S2 and a molecular weight of 463.50 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;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid
PubChem CID127023145
Molecular FormulaC18H20F3N3O4S2
Molecular Weight463.50 g/mol
Exact Mass463.08
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;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCO[C@@H]2CN(Cc3nccs3)C[C@@H]2C1
InChIInChI=1S/C16H19N3O2S2.C2HF3O2/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;3-2(4,5)1(6)7/h1-2,5-6,11,13-14H,3-4,7-10H2;(H,6,7)/t13-,14-;/m1./s1
InChIKeyZTGCDYVTVFISQF-DTPOWOMPSA-N
XLogP2.81
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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;2,2,2-trifluoroacetic acid with MolForge

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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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid (CID 127023145) 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;2,2,2-trifluoroacetic acid.
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.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;2,2,2-trifluoroacetic acid?
The InChIKey is ZTGCDYVTVFISQF-DTPOWOMPSA-N. The full InChI is InChI=1S/C16H19N3O2S2.C2HF3O2/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;3-2(4,5)1(6)7/h1-2,5-6,11,13-14H,3-4,7-10H2;(H,6,7)/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;2,2,2-trifluoroacetic acid?
[(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;2,2,2-trifluoroacetic acid has a molecular weight of 463.50 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).