1-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C18H24F3N3O4S — CID 171672482

IUPAC1-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1[C@@H]1CN(Cc2nccs2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c20-15-4-1-6-19(15)13-10-18(11-14-17-5-8-22-14)9-12-3-2-7-21-16(12)13;3-2(4,5)1(6)7/h5,8,12-13,16H,1-4,6-7,9-11H2;(H,6,7)/t12-,13+,16-;/m0./s1
InChIKeyLJTUZSZRCPLRDO-IOKUUTPKSA-N
MW435.47 g/mol
LogP2.38
Rot. Bonds3

About 1-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 171672482) has the molecular formula C18H24F3N3O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 1-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID171672482
Molecular FormulaC18H24F3N3O4S
Molecular Weight435.47 g/mol
Exact Mass435.14
IUPAC Name1-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1[C@@H]1CN(Cc2nccs2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c20-15-4-1-6-19(15)13-10-18(11-14-17-5-8-22-14)9-12-3-2-7-21-16(12)13;3-2(4,5)1(6)7/h5,8,12-13,16H,1-4,6-7,9-11H2;(H,6,7)/t12-,13+,16-;/m0./s1
InChIKeyLJTUZSZRCPLRDO-IOKUUTPKSA-N
XLogP2.38
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;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 1-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 171672482) is 1-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCCN1[C@@H]1CN(Cc2nccs2)C[C@@H]2CCCO[C@@H]21.
What is the InChIKey of 1-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is LJTUZSZRCPLRDO-IOKUUTPKSA-N. The full InChI is InChI=1S/C16H23N3O2S.C2HF3O2/c20-15-4-1-6-19(15)13-10-18(11-14-17-5-8-22-14)9-12-3-2-7-21-16(12)13;3-2(4,5)1(6)7/h5,8,12-13,16H,1-4,6-7,9-11H2;(H,6,7)/t12-,13+,16-;/m0./s1.
What are the key properties of 1-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 435.47 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171672482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).