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

C19H27F3N2O4S — CID 127022584

IUPAC(4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCO[C@H]3[C@H](OCC4CCCC4)CC[C@@H]32)n1
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-2-4-13(3-1)12-21-15-6-5-14-17(15)20-9-8-19(14)11-16-18-7-10-22-16;3-2(4,5)1(6)7/h7,10,13-15,17H,1-6,8-9,11-12H2;(H,6,7)/t14-,15+,17+;/m0./s1
InChIKeyMHZBDFZWSQIZTI-FFMLRVAQSA-N
MW436.50 g/mol
LogP3.71
Rot. Bonds5

About (4aS,7R,7aR)-7-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-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 127022584) has the molecular formula C19H27F3N2O4S and a molecular weight of 436.50 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-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 CID127022584
Molecular FormulaC19H27F3N2O4S
Molecular Weight436.50 g/mol
Exact Mass436.16
IUPAC Name(4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCO[C@H]3[C@H](OCC4CCCC4)CC[C@@H]32)n1
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-2-4-13(3-1)12-21-15-6-5-14-17(15)20-9-8-19(14)11-16-18-7-10-22-16;3-2(4,5)1(6)7/h7,10,13-15,17H,1-6,8-9,11-12H2;(H,6,7)/t14-,15+,17+;/m0./s1
InChIKeyMHZBDFZWSQIZTI-FFMLRVAQSA-N
XLogP3.71
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,7R,7aR)-7-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-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 127022584) is (4aS,7R,7aR)-7-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-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 O=C(O)C(F)(F)F.c1csc(CN2CCO[C@H]3[C@H](OCC4CCCC4)CC[C@@H]32)n1.
What is the InChIKey of (4aS,7R,7aR)-7-(cyclopentylmethoxy)-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 MHZBDFZWSQIZTI-FFMLRVAQSA-N. The full InChI is InChI=1S/C17H26N2O2S.C2HF3O2/c1-2-4-13(3-1)12-21-15-6-5-14-17(15)20-9-8-19(14)11-16-18-7-10-22-16;3-2(4,5)1(6)7/h7,10,13-15,17H,1-6,8-9,11-12H2;(H,6,7)/t14-,15+,17+;/m0./s1.
What are the key properties of (4aS,7R,7aR)-7-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-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 436.50 g/mol, XLogP of 3.71, 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-(cyclopentylmethoxy)-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 127022584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).