(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

C21H25F6N3O5S2 — CID 127023391

About (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023391) has the molecular formula C21H25F6N3O5S2 and a molecular weight of 577.57 g/mol. Its IUPAC name is (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023391
• Molecular Formula: C21H25F6N3O5S2
• Molecular Weight: 577.57 g/mol
• Exact Mass: 577.11
• IUPAC Name: (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2CCO[C@@H]3CN(Cc4cccs4)C[C@@H]3C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H23N3OS2.2C2HF3O2/c1-13-18-15(12-23-13)9-19-4-5-21-17-11-20(8-14(17)7-19)10-16-3-2-6-22-16;2*3-2(4,5)1(6)7/h2-3,6,12,14,17H,4-5,7-11H2,1H3;2*(H,6,7)/t14-,17+;;/m0../s1
• InChIKey: BJAPGTLVJNNCIY-LKCMVLIGSA-N
• XLogP: 4.11
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.57
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 127023391) is (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCO[C@@H]3CN(Cc4cccs4)C[C@@H]3C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BJAPGTLVJNNCIY-LKCMVLIGSA-N. The full InChI is InChI=1S/C17H23N3OS2.2C2HF3O2/c1-13-18-15(12-23-13)9-19-4-5-21-17-11-20(8-14(17)7-19)10-16-3-2-6-22-16;2*3-2(4,5)1(6)7/h2-3,6,12,14,17H,4-5,7-11H2,1H3;2*(H,6,7)/t14-,17+;;/m0../s1.

What are the key properties of (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?

(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.57 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).