4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

C19H25F3N4O4S — CID 155838868

IUPAC4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCOC2C(COCc3nccs3)CCC21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2S.C2HF3O2/c1-20-6-4-18-15(20)10-21-7-8-23-17-13(2-3-14(17)21)11-22-12-16-19-5-9-24-16;3-2(4,5)1(6)7/h4-6,9,13-14,17H,2-3,7-8,10-12H2,1H3;(H,6,7)
InChIKeyGRPBCEZJPYRQNN-UHFFFAOYSA-N
MW462.49 g/mol
LogP2.71
Rot. Bonds6

About 4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155838868) has the molecular formula C19H25F3N4O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is 4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155838868
Molecular FormulaC19H25F3N4O4S
Molecular Weight462.49 g/mol
Exact Mass462.15
IUPAC Name4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCOC2C(COCc3nccs3)CCC21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2S.C2HF3O2/c1-20-6-4-18-15(20)10-21-7-8-23-17-13(2-3-14(17)21)11-22-12-16-19-5-9-24-16;3-2(4,5)1(6)7/h4-6,9,13-14,17H,2-3,7-8,10-12H2,1H3;(H,6,7)
InChIKeyGRPBCEZJPYRQNN-UHFFFAOYSA-N
XLogP2.71
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155838868) is 4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCOC2C(COCc3nccs3)CCC21.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is GRPBCEZJPYRQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S.C2HF3O2/c1-20-6-4-18-15(20)10-21-7-8-23-17-13(2-3-14(17)21)11-22-12-16-19-5-9-24-16;3-2(4,5)1(6)7/h4-6,9,13-14,17H,2-3,7-8,10-12H2,1H3;(H,6,7).
What are the key properties of 4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 462.49 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylimidazol-2-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).