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

C16H22F3N3O5S — CID 155835146

About (2S,3aR,6aR)-N-(2-methoxyethyl)-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-(2-methoxyethyl)-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 155835146) has the molecular formula C16H22F3N3O5S and a molecular weight of 425.43 g/mol. Its IUPAC name is (2S,3aR,6aR)-N-(2-methoxyethyl)-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-(2-methoxyethyl)-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: 155835146
• Molecular Formula: C16H22F3N3O5S
• Molecular Weight: 425.43 g/mol
• Exact Mass: 425.12
• IUPAC Name: (2S,3aR,6aR)-N-(2-methoxyethyl)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COCCNC(=O)[C@@H]1C[C@@H]2[C@@H](CCN2Cc2nccs2)O1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H21N3O3S.C2HF3O2/c1-19-6-3-16-14(18)12-8-10-11(20-12)2-5-17(10)9-13-15-4-7-21-13;3-2(4,5)1(6)7/h4,7,10-12H,2-3,5-6,8-9H2,1H3,(H,16,18);(H,6,7)/t10-,11-,12+;/m1./s1
• InChIKey: PVIXAYQAVBXERP-HSASPSRMSA-N
• XLogP: 1.27
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.43
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,6aR)-N-(2-methoxyethyl)-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-(2-methoxyethyl)-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 155835146) is (2S,3aR,6aR)-N-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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 COCCNC(=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-(2-methoxyethyl)-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 PVIXAYQAVBXERP-HSASPSRMSA-N. The full InChI is InChI=1S/C14H21N3O3S.C2HF3O2/c1-19-6-3-16-14(18)12-8-10-11(20-12)2-5-17(10)9-13-15-4-7-21-13;3-2(4,5)1(6)7/h4,7,10-12H,2-3,5-6,8-9H2,1H3,(H,16,18);(H,6,7)/t10-,11-,12+;/m1./s1.

What are the key properties of (2S,3aR,6aR)-N-(2-methoxyethyl)-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-(2-methoxyethyl)-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 425.43 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aR,6aR)-N-(2-methoxyethyl)-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 155835146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).