1-[(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]ethanone;2,2,2-trifluoroacetic acid

C15H20F3N3O4S — CID 155846623

IUPAC1-[(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]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCO[C@@H]2CN(Cc3nccs3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O2S.C2HF3O2/c1-10(17)16-3-4-18-12-8-15(6-11(12)7-16)9-13-14-2-5-19-13;3-2(4,5)1(6)7/h2,5,11-12H,3-4,6-9H2,1H3;(H,6,7)/t11-,12-;/m1./s1
InChIKeyARDLBOCLVJQJEB-MNMPKAIFSA-N
MW395.40 g/mol
LogP1.46
Rot. Bonds2

About 1-[(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]ethanone;2,2,2-trifluoroacetic acid

1-[(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]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155846623) has the molecular formula C15H20F3N3O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is 1-[(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]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(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]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155846623
Molecular FormulaC15H20F3N3O4S
Molecular Weight395.40 g/mol
Exact Mass395.11
IUPAC Name1-[(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]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCO[C@@H]2CN(Cc3nccs3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O2S.C2HF3O2/c1-10(17)16-3-4-18-12-8-15(6-11(12)7-16)9-13-14-2-5-19-13;3-2(4,5)1(6)7/h2,5,11-12H,3-4,6-9H2,1H3;(H,6,7)/t11-,12-;/m1./s1
InChIKeyARDLBOCLVJQJEB-MNMPKAIFSA-N
XLogP1.46
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(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]ethanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-(Cyclopropylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118745766
1-[4-(1,3-Thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155824528
N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
CID 155824903
2-(1,3-Thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
CID 155826801
Oxan-4-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid
CID 155834778
2-(2-Methoxyethyl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155841241
2-Methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155846161
1-[(5aR,9aS)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155854154
1-[(5aS,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
CID 125233695
1-[(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]ethanone
CID 97487149

Frequently Asked Questions

What is the IUPAC name of 1-[(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]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(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]ethanone;2,2,2-trifluoroacetic acid (CID 155846623) is 1-[(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]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(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]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(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]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCO[C@@H]2CN(Cc3nccs3)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(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]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ARDLBOCLVJQJEB-MNMPKAIFSA-N. The full InChI is InChI=1S/C13H19N3O2S.C2HF3O2/c1-10(17)16-3-4-18-12-8-15(6-11(12)7-16)9-13-14-2-5-19-13;3-2(4,5)1(6)7/h2,5,11-12H,3-4,6-9H2,1H3;(H,6,7)/t11-,12-;/m1./s1.
What are the key properties of 1-[(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]ethanone;2,2,2-trifluoroacetic acid?
1-[(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]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 395.40 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).