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

C18H25F3N2O4S — CID 155837429

IUPAC(4aS,7R,7aR)-4-cyclobutyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCc1nc(CO[C@@H]2CC[C@H]3[C@H]2OCCN3C2CCC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-11-17-12(10-21-11)9-20-15-6-5-14-16(15)19-8-7-18(14)13-3-2-4-13;3-2(4,5)1(6)7/h10,13-16H,2-9H2,1H3;(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyIMUWHUTWXGJJRB-FUQNERGOSA-N
MW422.47 g/mol
LogP3.39
Rot. Bonds4

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

(4aS,7R,7aR)-4-cyclobutyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155837429) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-cyclobutyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-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)-4-cyclobutyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155837429
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name(4aS,7R,7aR)-4-cyclobutyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCc1nc(CO[C@@H]2CC[C@H]3[C@H]2OCCN3C2CCC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-11-17-12(10-21-11)9-20-15-6-5-14-16(15)19-8-7-18(14)13-3-2-4-13;3-2(4,5)1(6)7/h10,13-16H,2-9H2,1H3;(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyIMUWHUTWXGJJRB-FUQNERGOSA-N
XLogP3.39
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,7R,7aR)-4-cyclobutyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-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)-4-cyclobutyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-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)-4-cyclobutyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155837429) is (4aS,7R,7aR)-4-cyclobutyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-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)-4-cyclobutyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-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)-4-cyclobutyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is Cc1nc(CO[C@@H]2CC[C@H]3[C@H]2OCCN3C2CCC2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,7R,7aR)-4-cyclobutyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is IMUWHUTWXGJJRB-FUQNERGOSA-N. The full InChI is InChI=1S/C16H24N2O2S.C2HF3O2/c1-11-17-12(10-21-11)9-20-15-6-5-14-16(15)19-8-7-18(14)13-3-2-4-13;3-2(4,5)1(6)7/h10,13-16H,2-9H2,1H3;(H,6,7)/t14-,15+,16+;/m0./s1.
What are the key properties of (4aS,7R,7aR)-4-cyclobutyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aS,7R,7aR)-4-cyclobutyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 422.47 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-4-cyclobutyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).