(2S,3aR,6aR)-N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C15H20F3N3O4S — CID 127022761

IUPAC(2S,3aR,6aR)-N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H]1C[C@@H]2[C@@H](CCN2Cc2nccs2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O2S.C2HF3O2/c1-15(2)13(17)11-7-9-10(18-11)3-5-16(9)8-12-14-4-6-19-12;3-2(4,5)1(6)7/h4,6,9-11H,3,5,7-8H2,1-2H3;(H,6,7)/t9-,10-,11+;/m1./s1
InChIKeyUORZAWAAEPYVGT-NQHCQCOHSA-N
MW395.40 g/mol
LogP1.60
Rot. Bonds3

About (2S,3aR,6aR)-N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

(2S,3aR,6aR)-N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022761) has the molecular formula C15H20F3N3O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is (2S,3aR,6aR)-N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3aR,6aR)-N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022761
Molecular FormulaC15H20F3N3O4S
Molecular Weight395.40 g/mol
Exact Mass395.11
IUPAC Name(2S,3aR,6aR)-N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H]1C[C@@H]2[C@@H](CCN2Cc2nccs2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O2S.C2HF3O2/c1-15(2)13(17)11-7-9-10(18-11)3-5-16(9)8-12-14-4-6-19-12;3-2(4,5)1(6)7/h4,6,9-11H,3,5,7-8H2,1-2H3;(H,6,7)/t9-,10-,11+;/m1./s1
InChIKeyUORZAWAAEPYVGT-NQHCQCOHSA-N
XLogP1.60
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3aR,6aR)-N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,6aR)-N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3aR,6aR)-N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 127022761) is (2S,3aR,6aR)-N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3aR,6aR)-N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3aR,6aR)-N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)[C@@H]1C[C@@H]2[C@@H](CCN2Cc2nccs2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aR,6aR)-N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UORZAWAAEPYVGT-NQHCQCOHSA-N. The full InChI is InChI=1S/C13H19N3O2S.C2HF3O2/c1-15(2)13(17)11-7-9-10(18-11)3-5-16(9)8-12-14-4-6-19-12;3-2(4,5)1(6)7/h4,6,9-11H,3,5,7-8H2,1-2H3;(H,6,7)/t9-,10-,11+;/m1./s1.
What are the key properties of (2S,3aR,6aR)-N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3aR,6aR)-N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 395.40 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,6aR)-N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).