[(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid

C20H28F3N3O4S — CID 127021291

IUPAC[(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC1CCN(C(=O)[C@@H]2C[C@@H]3CCN(Cc4nccs4)C[C@H]3O2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-13-2-7-21(8-3-13)18(22)15-10-14-4-6-20(11-16(14)23-15)12-17-19-5-9-24-17;3-2(4,5)1(6)7/h5,9,13-16H,2-4,6-8,10-12H2,1H3;(H,6,7)/t14-,15-,16+;/m0./s1
InChIKeyIEXFOXUKBNFIGS-MLZPLGHASA-N
MW463.52 g/mol
LogP3.01
Rot. Bonds3

About [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid

[(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127021291) has the molecular formula C20H28F3N3O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127021291
Molecular FormulaC20H28F3N3O4S
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC Name[(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC1CCN(C(=O)[C@@H]2C[C@@H]3CCN(Cc4nccs4)C[C@H]3O2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-13-2-7-21(8-3-13)18(22)15-10-14-4-6-20(11-16(14)23-15)12-17-19-5-9-24-17;3-2(4,5)1(6)7/h5,9,13-16H,2-4,6-8,10-12H2,1H3;(H,6,7)/t14-,15-,16+;/m0./s1
InChIKeyIEXFOXUKBNFIGS-MLZPLGHASA-N
XLogP3.01
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 127021291) is [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid is CC1CCN(C(=O)[C@@H]2C[C@@H]3CCN(Cc4nccs4)C[C@H]3O2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IEXFOXUKBNFIGS-MLZPLGHASA-N. The full InChI is InChI=1S/C18H27N3O2S.C2HF3O2/c1-13-2-7-21(8-3-13)18(22)15-10-14-4-6-20(11-16(14)23-15)12-17-19-5-9-24-17;3-2(4,5)1(6)7/h5,9,13-16H,2-4,6-8,10-12H2,1H3;(H,6,7)/t14-,15-,16+;/m0./s1.
What are the key properties of [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
[(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 463.52 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).