(5aS,8aS)-N,N-dimethyl-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-sulfonamide;2,2,2-trifluoroacetic acid

C16H24F3N3O5S2 — CID 155847573

IUPAC(5aS,8aS)-N,N-dimethyl-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)S(=O)(=O)N1C[C@@H]2CN(Cc3ccsc3)CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O3S2.C2HF3O2/c1-15(2)22(18,19)17-9-13-8-16(4-5-20-14(13)10-17)7-12-3-6-21-11-12;3-2(4,5)1(6)7/h3,6,11,13-14H,4-5,7-10H2,1-2H3;(H,6,7)/t13-,14+;/m0./s1
InChIKeyTVJDMVRRAAXCGU-LMRHVHIWSA-N
MW459.51 g/mol
LogP1.32
Rot. Bonds4

About (5aS,8aS)-N,N-dimethyl-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-sulfonamide;2,2,2-trifluoroacetic acid

(5aS,8aS)-N,N-dimethyl-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155847573) has the molecular formula C16H24F3N3O5S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is (5aS,8aS)-N,N-dimethyl-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5aS,8aS)-N,N-dimethyl-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155847573
Molecular FormulaC16H24F3N3O5S2
Molecular Weight459.51 g/mol
Exact Mass459.11
IUPAC Name(5aS,8aS)-N,N-dimethyl-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)S(=O)(=O)N1C[C@@H]2CN(Cc3ccsc3)CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O3S2.C2HF3O2/c1-15(2)22(18,19)17-9-13-8-16(4-5-20-14(13)10-17)7-12-3-6-21-11-12;3-2(4,5)1(6)7/h3,6,11,13-14H,4-5,7-10H2,1-2H3;(H,6,7)/t13-,14+;/m0./s1
InChIKeyTVJDMVRRAAXCGU-LMRHVHIWSA-N
XLogP1.32
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5aS,8aS)-N,N-dimethyl-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-sulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155841130
1-[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone
CID 97420456
[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methyl-3-pyridinyl)methanone
CID 97420442
[(5aR,8aR)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methyl-3-pyridinyl)methanone
CID 124913687
1-[(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-thiophen-3-ylethanone
CID 124792444
(5aS,8aS)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97475501
(4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155829418
(5aR,9aS)-8-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 171695773
N,N-dimethyl-2-[(9S)-9-methyl-1-oxo-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155848487
[(5aR,8aS)-7-[(5-methyl-1,2-oxazol-3-yl)methyl]-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 127023266
2-[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155852536
5-(pyridin-2-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155829161

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-N,N-dimethyl-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (5aS,8aS)-N,N-dimethyl-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-sulfonamide;2,2,2-trifluoroacetic acid (CID 155847573) is (5aS,8aS)-N,N-dimethyl-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5aS,8aS)-N,N-dimethyl-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5aS,8aS)-N,N-dimethyl-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-sulfonamide;2,2,2-trifluoroacetic acid is CN(C)S(=O)(=O)N1C[C@@H]2CN(Cc3ccsc3)CCO[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (5aS,8aS)-N,N-dimethyl-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is TVJDMVRRAAXCGU-LMRHVHIWSA-N. The full InChI is InChI=1S/C14H23N3O3S2.C2HF3O2/c1-15(2)22(18,19)17-9-13-8-16(4-5-20-14(13)10-17)7-12-3-6-21-11-12;3-2(4,5)1(6)7/h3,6,11,13-14H,4-5,7-10H2,1-2H3;(H,6,7)/t13-,14+;/m0./s1.
What are the key properties of (5aS,8aS)-N,N-dimethyl-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-sulfonamide;2,2,2-trifluoroacetic acid?
(5aS,8aS)-N,N-dimethyl-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 459.51 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-N,N-dimethyl-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).