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

C21H25F6N3O5S — CID 155854943

IUPAC7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCOC3C(Cn4ccnc4)CCC32)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3OS.2C2HF3O2/c1-13-2-4-15(22-13)11-20-8-9-21-17-14(3-5-16(17)20)10-19-7-6-18-12-19;2*3-2(4,5)1(6)7/h2,4,6-7,12,14,16-17H,3,5,8-11H2,1H3;2*(H,6,7)
InChIKeyXFBZQNIUVCBZAX-UHFFFAOYSA-N
MW545.50 g/mol
LogP4.20
Rot. Bonds4

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

7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854943) has the molecular formula C21H25F6N3O5S and a molecular weight of 545.50 g/mol. Its IUPAC name is 7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155854943
Molecular FormulaC21H25F6N3O5S
Molecular Weight545.50 g/mol
Exact Mass545.14
IUPAC Name7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCOC3C(Cn4ccnc4)CCC32)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3OS.2C2HF3O2/c1-13-2-4-15(22-13)11-20-8-9-21-17-14(3-5-16(17)20)10-19-7-6-18-12-19;2*3-2(4,5)1(6)7/h2,4,6-7,12,14,16-17H,3,5,8-11H2,1H3;2*(H,6,7)
InChIKeyXFBZQNIUVCBZAX-UHFFFAOYSA-N
XLogP4.20
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 155854943) is 7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCOC3C(Cn4ccnc4)CCC32)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XFBZQNIUVCBZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS.2C2HF3O2/c1-13-2-4-15(22-13)11-20-8-9-21-17-14(3-5-16(17)20)10-19-7-6-18-12-19;2*3-2(4,5)1(6)7/h2,4,6-7,12,14,16-17H,3,5,8-11H2,1H3;2*(H,6,7).
What are the key properties of 7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 545.50 g/mol, XLogP of 4.20, 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-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).