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

C17H23F3N2O4S — CID 155849362

IUPAC(4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESC=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1csc(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-3-7-18-14-5-4-13-15(14)19-8-6-17(13)9-12-10-20-11(2)16-12;3-2(4,5)1(6)7/h3,10,13-15H,1,4-9H2,2H3;(H,6,7)/t13-,14-,15+;/m0./s1
InChIKeyTURVWHMTAZDMQQ-UEHWSTJSSA-N
MW408.44 g/mol
LogP3.02
Rot. Bonds5

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

(4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155849362) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is (4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155849362
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name(4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESC=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1csc(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-3-7-18-14-5-4-13-15(14)19-8-6-17(13)9-12-10-20-11(2)16-12;3-2(4,5)1(6)7/h3,10,13-15H,1,4-9H2,2H3;(H,6,7)/t13-,14-,15+;/m0./s1
InChIKeyTURVWHMTAZDMQQ-UEHWSTJSSA-N
XLogP3.02
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155849362) is (4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-prop-2-enoxy-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,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1csc(C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is TURVWHMTAZDMQQ-UEHWSTJSSA-N. The full InChI is InChI=1S/C15H22N2O2S.C2HF3O2/c1-3-7-18-14-5-4-13-15(14)19-8-6-17(13)9-12-10-20-11(2)16-12;3-2(4,5)1(6)7/h3,10,13-15H,1,4-9H2,2H3;(H,6,7)/t13-,14-,15+;/m0./s1.
What are the key properties of (4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 408.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).