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

C18H27F3N2O4S — CID 155834876

IUPAC(4aS,7R,7aR)-7-(2-methylpropoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CCO[C@H]2[C@H](OCC(C)C)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O2S.C2HF3O2/c1-11(2)9-20-14-5-4-13-16(14)19-7-6-18(13)8-15-12(3)17-10-21-15;3-2(4,5)1(6)7/h10-11,13-14,16H,4-9H2,1-3H3;(H,6,7)/t13-,14+,16+;/m0./s1
InChIKeyBHFAVHUFTMYQQI-YJUBXGJFSA-N
MW424.49 g/mol
LogP3.49
Rot. Bonds5

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

(4aS,7R,7aR)-7-(2-methylpropoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155834876) has the molecular formula C18H27F3N2O4S and a molecular weight of 424.49 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-(2-methylpropoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aS,7R,7aR)-7-(2-methylpropoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155834876
Molecular FormulaC18H27F3N2O4S
Molecular Weight424.49 g/mol
Exact Mass424.16
IUPAC Name(4aS,7R,7aR)-7-(2-methylpropoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CCO[C@H]2[C@H](OCC(C)C)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O2S.C2HF3O2/c1-11(2)9-20-14-5-4-13-16(14)19-7-6-18(13)8-15-12(3)17-10-21-15;3-2(4,5)1(6)7/h10-11,13-14,16H,4-9H2,1-3H3;(H,6,7)/t13-,14+,16+;/m0./s1
InChIKeyBHFAVHUFTMYQQI-YJUBXGJFSA-N
XLogP3.49
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,7R,7aR)-7-(2-methylpropoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-7-(2-methylpropoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aS,7R,7aR)-7-(2-methylpropoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155834876) is (4aS,7R,7aR)-7-(2-methylpropoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aS,7R,7aR)-7-(2-methylpropoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aS,7R,7aR)-7-(2-methylpropoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1CCO[C@H]2[C@H](OCC(C)C)CC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,7R,7aR)-7-(2-methylpropoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is BHFAVHUFTMYQQI-YJUBXGJFSA-N. The full InChI is InChI=1S/C16H26N2O2S.C2HF3O2/c1-11(2)9-20-14-5-4-13-16(14)19-7-6-18(13)8-15-12(3)17-10-21-15;3-2(4,5)1(6)7/h10-11,13-14,16H,4-9H2,1-3H3;(H,6,7)/t13-,14+,16+;/m0./s1.
What are the key properties of (4aS,7R,7aR)-7-(2-methylpropoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aS,7R,7aR)-7-(2-methylpropoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 424.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-(2-methylpropoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).