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

C14H19F3N2O4S — CID 155828414

IUPAC(4aS,7R,7aR)-7-methoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2O2S.C2HF3O2/c1-15-10-3-2-9-12(10)16-6-5-14(9)8-11-13-4-7-17-11;3-2(4,5)1(6)7/h4,7,9-10,12H,2-3,5-6,8H2,1H3;(H,6,7)/t9-,10+,12+;/m0./s1
InChIKeyYBHMWRWKDOSBHV-HXINOFRHSA-N
MW368.38 g/mol
LogP2.15
Rot. Bonds3

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

(4aS,7R,7aR)-7-methoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155828414) has the molecular formula C14H19F3N2O4S and a molecular weight of 368.38 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-methoxy-4-(1,3-thiazol-2-ylmethyl)-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-methoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155828414
Molecular FormulaC14H19F3N2O4S
Molecular Weight368.38 g/mol
Exact Mass368.10
IUPAC Name(4aS,7R,7aR)-7-methoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2O2S.C2HF3O2/c1-15-10-3-2-9-12(10)16-6-5-14(9)8-11-13-4-7-17-11;3-2(4,5)1(6)7/h4,7,9-10,12H,2-3,5-6,8H2,1H3;(H,6,7)/t9-,10+,12+;/m0./s1
InChIKeyYBHMWRWKDOSBHV-HXINOFRHSA-N
XLogP2.15
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,7R,7aR)-7-methoxy-4-(1,3-thiazol-2-ylmethyl)-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-methoxy-4-(1,3-thiazol-2-ylmethyl)-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-methoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155828414) is (4aS,7R,7aR)-7-methoxy-4-(1,3-thiazol-2-ylmethyl)-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-methoxy-4-(1,3-thiazol-2-ylmethyl)-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-methoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1nccs1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,7R,7aR)-7-methoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is YBHMWRWKDOSBHV-HXINOFRHSA-N. The full InChI is InChI=1S/C12H18N2O2S.C2HF3O2/c1-15-10-3-2-9-12(10)16-6-5-14(9)8-11-13-4-7-17-11;3-2(4,5)1(6)7/h4,7,9-10,12H,2-3,5-6,8H2,1H3;(H,6,7)/t9-,10+,12+;/m0./s1.
What are the key properties of (4aS,7R,7aR)-7-methoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aS,7R,7aR)-7-methoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 368.38 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-methoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).