(3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C18H27F3N2O4S — CID 127022391

IUPAC(3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1C[C@H](OCC(C)C)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O2S.C2HF3O2/c1-11(2)9-20-14-7-18(8-15-12(3)17-10-21-15)13-5-4-6-19-16(13)14;3-2(4,5)1(6)7/h10-11,13-14,16H,4-9H2,1-3H3;(H,6,7)/t13-,14+,16+;/m1./s1
InChIKeyOGMJGSFURGZGGB-FNIUFUSKSA-N
MW424.49 g/mol
LogP3.49
Rot. Bonds5

About (3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 127022391) has the molecular formula C18H27F3N2O4S and a molecular weight of 424.49 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID127022391
Molecular FormulaC18H27F3N2O4S
Molecular Weight424.49 g/mol
Exact Mass424.16
IUPAC Name(3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1C[C@H](OCC(C)C)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O2S.C2HF3O2/c1-11(2)9-20-14-7-18(8-15-12(3)17-10-21-15)13-5-4-6-19-16(13)14;3-2(4,5)1(6)7/h10-11,13-14,16H,4-9H2,1-3H3;(H,6,7)/t13-,14+,16+;/m1./s1
InChIKeyOGMJGSFURGZGGB-FNIUFUSKSA-N
XLogP3.49
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 127022391) is (3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1C[C@H](OCC(C)C)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is OGMJGSFURGZGGB-FNIUFUSKSA-N. The full InChI is InChI=1S/C16H26N2O2S.C2HF3O2/c1-11(2)9-20-14-7-18(8-15-12(3)17-10-21-15)13-5-4-6-19-16(13)14;3-2(4,5)1(6)7/h10-11,13-14,16H,4-9H2,1-3H3;(H,6,7)/t13-,14+,16+;/m1./s1.
What are the key properties of (3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 424.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).