7-(imidazol-1-ylmethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C20H23F6N3O5S — CID 155856873

IUPAC7-(imidazol-1-ylmethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCOC3C(Cn4ccnc4)CCC32)c1
InChIInChI=1S/C16H21N3OS.2C2HF3O2/c1-2-14(21-9-1)11-19-7-8-20-16-13(3-4-15(16)19)10-18-6-5-17-12-18;2*3-2(4,5)1(6)7/h1-2,5-6,9,12-13,15-16H,3-4,7-8,10-11H2;2*(H,6,7)
InChIKeyODDREERGZFIRIO-UHFFFAOYSA-N
MW531.48 g/mol
LogP3.89
Rot. Bonds4

About 7-(imidazol-1-ylmethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

7-(imidazol-1-ylmethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155856873) has the molecular formula C20H23F6N3O5S and a molecular weight of 531.48 g/mol. Its IUPAC name is 7-(imidazol-1-ylmethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(imidazol-1-ylmethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155856873
Molecular FormulaC20H23F6N3O5S
Molecular Weight531.48 g/mol
Exact Mass531.13
IUPAC Name7-(imidazol-1-ylmethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCOC3C(Cn4ccnc4)CCC32)c1
InChIInChI=1S/C16H21N3OS.2C2HF3O2/c1-2-14(21-9-1)11-19-7-8-20-16-13(3-4-15(16)19)10-18-6-5-17-12-18;2*3-2(4,5)1(6)7/h1-2,5-6,9,12-13,15-16H,3-4,7-8,10-11H2;2*(H,6,7)
InChIKeyODDREERGZFIRIO-UHFFFAOYSA-N
XLogP3.89
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(imidazol-1-ylmethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(imidazol-1-ylmethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 155856873) is 7-(imidazol-1-ylmethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(imidazol-1-ylmethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(imidazol-1-ylmethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCOC3C(Cn4ccnc4)CCC32)c1.
What is the InChIKey of 7-(imidazol-1-ylmethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ODDREERGZFIRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.2C2HF3O2/c1-2-14(21-9-1)11-19-7-8-20-16-13(3-4-15(16)19)10-18-6-5-17-12-18;2*3-2(4,5)1(6)7/h1-2,5-6,9,12-13,15-16H,3-4,7-8,10-11H2;2*(H,6,7).
What are the key properties of 7-(imidazol-1-ylmethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
7-(imidazol-1-ylmethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 531.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(imidazol-1-ylmethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155856873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).