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

C18H26F3N3O5S — CID 127022466

IUPAC2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCO[C@H]3[C@H](OCC(=O)N(C)C)CC[C@@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-11-17-12(10-23-11)8-19-6-7-21-16-13(19)4-5-14(16)22-9-15(20)18(2)3;3-2(4,5)1(6)7/h10,13-14,16H,4-9H2,1-3H3;(H,6,7)/t13-,14+,16+;/m0./s1
InChIKeyRMYHKMVIMUZKSE-YJUBXGJFSA-N
MW453.48 g/mol
LogP1.92
Rot. Bonds5

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

2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 127022466) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is 2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID127022466
Molecular FormulaC18H26F3N3O5S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC Name2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCO[C@H]3[C@H](OCC(=O)N(C)C)CC[C@@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-11-17-12(10-23-11)8-19-6-7-21-16-13(19)4-5-14(16)22-9-15(20)18(2)3;3-2(4,5)1(6)7/h10,13-14,16H,4-9H2,1-3H3;(H,6,7)/t13-,14+,16+;/m0./s1
InChIKeyRMYHKMVIMUZKSE-YJUBXGJFSA-N
XLogP1.92
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 127022466) is 2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCO[C@H]3[C@H](OCC(=O)N(C)C)CC[C@@H]32)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is RMYHKMVIMUZKSE-YJUBXGJFSA-N. The full InChI is InChI=1S/C16H25N3O3S.C2HF3O2/c1-11-17-12(10-23-11)8-19-6-7-21-16-13(19)4-5-14(16)22-9-15(20)18(2)3;3-2(4,5)1(6)7/h10,13-14,16H,4-9H2,1-3H3;(H,6,7)/t13-,14+,16+;/m0./s1.
What are the key properties of 2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 453.48 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).