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

C20H29F3N2O4S — CID 155845316

IUPAC(4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CCO[C@H]2[C@H](OCC3CCCC3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-13-17(23-12-19-13)10-20-8-9-21-18-15(20)6-7-16(18)22-11-14-4-2-3-5-14;3-2(4,5)1(6)7/h12,14-16,18H,2-11H2,1H3;(H,6,7)/t15-,16+,18+;/m0./s1
InChIKeyJHYSMMPYJWSTBA-JTCBYWPXSA-N
MW450.52 g/mol
LogP4.02
Rot. Bonds5

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

(4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155845316) has the molecular formula C20H29F3N2O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155845316
Molecular FormulaC20H29F3N2O4S
Molecular Weight450.52 g/mol
Exact Mass450.18
IUPAC Name(4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CCO[C@H]2[C@H](OCC3CCCC3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-13-17(23-12-19-13)10-20-8-9-21-18-15(20)6-7-16(18)22-11-14-4-2-3-5-14;3-2(4,5)1(6)7/h12,14-16,18H,2-11H2,1H3;(H,6,7)/t15-,16+,18+;/m0./s1
InChIKeyJHYSMMPYJWSTBA-JTCBYWPXSA-N
XLogP4.02
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155845316) is (4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1CCO[C@H]2[C@H](OCC3CCCC3)CC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is JHYSMMPYJWSTBA-JTCBYWPXSA-N. The full InChI is InChI=1S/C18H28N2O2S.C2HF3O2/c1-13-17(23-12-19-13)10-20-8-9-21-18-15(20)6-7-16(18)22-11-14-4-2-3-5-14;3-2(4,5)1(6)7/h12,14-16,18H,2-11H2,1H3;(H,6,7)/t15-,16+,18+;/m0./s1.
What are the key properties of (4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 450.52 g/mol, XLogP of 4.02, 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-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).