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

C19H26F3N3O5S — CID 127022920

IUPAC(2S,3aR,6aR)-N-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CCOCC1)[C@@H]1C[C@@H]2[C@@H](CCN2Cc2nccs2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3S.C2HF3O2/c21-17(19-10-12-2-6-22-7-3-12)15-9-13-14(23-15)1-5-20(13)11-16-18-4-8-24-16;3-2(4,5)1(6)7/h4,8,12-15H,1-3,5-7,9-11H2,(H,19,21);(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyIVPPKNAFAHLFAR-QRWISWEOSA-N
MW465.49 g/mol
LogP2.05
Rot. Bonds5

About (2S,3aR,6aR)-N-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-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 127022920) has the molecular formula C19H26F3N3O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is (2S,3aR,6aR)-N-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-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 CID127022920
Molecular FormulaC19H26F3N3O5S
Molecular Weight465.49 g/mol
Exact Mass465.15
IUPAC Name(2S,3aR,6aR)-N-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CCOCC1)[C@@H]1C[C@@H]2[C@@H](CCN2Cc2nccs2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3S.C2HF3O2/c21-17(19-10-12-2-6-22-7-3-12)15-9-13-14(23-15)1-5-20(13)11-16-18-4-8-24-16;3-2(4,5)1(6)7/h4,8,12-15H,1-3,5-7,9-11H2,(H,19,21);(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyIVPPKNAFAHLFAR-QRWISWEOSA-N
XLogP2.05
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3aR,6aR)-N-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-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 127022920) is (2S,3aR,6aR)-N-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-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 O=C(NCC1CCOCC1)[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-(oxan-4-ylmethyl)-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 IVPPKNAFAHLFAR-QRWISWEOSA-N. The full InChI is InChI=1S/C17H25N3O3S.C2HF3O2/c21-17(19-10-12-2-6-22-7-3-12)15-9-13-14(23-15)1-5-20(13)11-16-18-4-8-24-16;3-2(4,5)1(6)7/h4,8,12-15H,1-3,5-7,9-11H2,(H,19,21);(H,6,7)/t13-,14-,15+;/m1./s1.
What are the key properties of (2S,3aR,6aR)-N-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-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 465.49 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,6aR)-N-(oxan-4-ylmethyl)-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 127022920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).