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

C18H23F3N2O5S — CID 155828133

IUPAC[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(CO[C@@H]2CC[C@H]3[C@H]2OCCN3C(=O)C2CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O3S.C2HF3O2/c1-10-17-12(9-22-10)8-21-14-5-4-13-15(14)20-7-6-18(13)16(19)11-2-3-11;3-2(4,5)1(6)7/h9,11,13-15H,2-8H2,1H3;(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyDIXQZMRBWOCMBG-ONAKXNSWSA-N
MW436.45 g/mol
LogP2.77
Rot. Bonds4

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

[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155828133) has the molecular formula C18H23F3N2O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is [(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155828133
Molecular FormulaC18H23F3N2O5S
Molecular Weight436.45 g/mol
Exact Mass436.13
IUPAC Name[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(CO[C@@H]2CC[C@H]3[C@H]2OCCN3C(=O)C2CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O3S.C2HF3O2/c1-10-17-12(9-22-10)8-21-14-5-4-13-15(14)20-7-6-18(13)16(19)11-2-3-11;3-2(4,5)1(6)7/h9,11,13-15H,2-8H2,1H3;(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyDIXQZMRBWOCMBG-ONAKXNSWSA-N
XLogP2.77
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopropylmethanone;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-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid (CID 155828133) is [(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid is Cc1nc(CO[C@@H]2CC[C@H]3[C@H]2OCCN3C(=O)C2CC2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of [(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DIXQZMRBWOCMBG-ONAKXNSWSA-N. The full InChI is InChI=1S/C16H22N2O3S.C2HF3O2/c1-10-17-12(9-22-10)8-21-14-5-4-13-15(14)20-7-6-18(13)16(19)11-2-3-11;3-2(4,5)1(6)7/h9,11,13-15H,2-8H2,1H3;(H,6,7)/t13-,14+,15+;/m0./s1.
What are the key properties of [(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid?
[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 436.45 g/mol, XLogP of 2.77, 4 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-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).