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

C20H24F6N4O5S2 — CID 127023571

IUPAC(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCO[C@@H]3CN(Cc4nccs4)C[C@@H]3C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4OS2.2C2HF3O2/c1-12-18-14(11-23-12)8-19-3-4-21-15-9-20(7-13(15)6-19)10-16-17-2-5-22-16;2*3-2(4,5)1(6)7/h2,5,11,13,15H,3-4,6-10H2,1H3;2*(H,6,7)/t13-,15+;;/m0../s1
InChIKeyMREFXCMUMAIGLI-XITMACKWSA-N
MW578.56 g/mol
LogP3.51
Rot. Bonds4

About (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-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-(1,3-thiazol-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 127023571) has the molecular formula C20H24F6N4O5S2 and a molecular weight of 578.56 g/mol. Its IUPAC name is (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-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-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023571
Molecular FormulaC20H24F6N4O5S2
Molecular Weight578.56 g/mol
Exact Mass578.11
IUPAC Name(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCO[C@@H]3CN(Cc4nccs4)C[C@@H]3C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4OS2.2C2HF3O2/c1-12-18-14(11-23-12)8-19-3-4-21-15-9-20(7-13(15)6-19)10-16-17-2-5-22-16;2*3-2(4,5)1(6)7/h2,5,11,13,15H,3-4,6-10H2,1H3;2*(H,6,7)/t13-,15+;;/m0../s1
InChIKeyMREFXCMUMAIGLI-XITMACKWSA-N
XLogP3.51
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.56
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420364
8-[(2-Methyl-1,3-thiazol-4-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155825382
10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155849490
(5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 124805166

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-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-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 127023571) is (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-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(Cc4nccs4)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-(1,3-thiazol-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 MREFXCMUMAIGLI-XITMACKWSA-N. The full InChI is InChI=1S/C16H22N4OS2.2C2HF3O2/c1-12-18-14(11-23-12)8-19-3-4-21-15-9-20(7-13(15)6-19)10-16-17-2-5-22-16;2*3-2(4,5)1(6)7/h2,5,11,13,15H,3-4,6-10H2,1H3;2*(H,6,7)/t13-,15+;;/m0../s1.
What are the key properties of (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-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-(1,3-thiazol-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 578.56 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-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 127023571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).