(3R,3aS,6aS)-N-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid

C16H22F3N3O5S — CID 155839064

IUPAC(3R,3aS,6aS)-N-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@H]1CO[C@@H]2CN(Cc3nccs3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O3S.C2HF3O2/c1-19-4-2-16-14(18)11-9-20-12-7-17(6-10(11)12)8-13-15-3-5-21-13;3-2(4,5)1(6)7/h3,5,10-12H,2,4,6-9H2,1H3,(H,16,18);(H,6,7)/t10-,11+,12-;/m1./s1
InChIKeyWGSDZXPGINXUGJ-QMCLHUHBSA-N
MW425.43 g/mol
LogP0.99
Rot. Bonds6

About (3R,3aS,6aS)-N-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid

(3R,3aS,6aS)-N-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155839064) has the molecular formula C16H22F3N3O5S and a molecular weight of 425.43 g/mol. Its IUPAC name is (3R,3aS,6aS)-N-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aS,6aS)-N-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155839064
Molecular FormulaC16H22F3N3O5S
Molecular Weight425.43 g/mol
Exact Mass425.12
IUPAC Name(3R,3aS,6aS)-N-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@H]1CO[C@@H]2CN(Cc3nccs3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O3S.C2HF3O2/c1-19-4-2-16-14(18)11-9-20-12-7-17(6-10(11)12)8-13-15-3-5-21-13;3-2(4,5)1(6)7/h3,5,10-12H,2,4,6-9H2,1H3,(H,16,18);(H,6,7)/t10-,11+,12-;/m1./s1
InChIKeyWGSDZXPGINXUGJ-QMCLHUHBSA-N
XLogP0.99
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,3aS,6aS)-N-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021467
(2R,3aS,6aS)-2-methyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 127022208
(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
(3aS,4R,7aS)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023363
(3aS,4S,7aS)-N-cyclopentyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023597
N-[[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide
CID 124239633
2-[(2S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155823653
(3aS,4R,7aS)-N-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155824636
2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 155828978
2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
CID 155830939
(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
N-[[(1R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155835147

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-N-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aS,6aS)-N-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155839064) is (3R,3aS,6aS)-N-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,3aS,6aS)-N-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aS,6aS)-N-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid is COCCNC(=O)[C@H]1CO[C@@H]2CN(Cc3nccs3)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aS,6aS)-N-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WGSDZXPGINXUGJ-QMCLHUHBSA-N. The full InChI is InChI=1S/C14H21N3O3S.C2HF3O2/c1-19-4-2-16-14(18)11-9-20-12-7-17(6-10(11)12)8-13-15-3-5-21-13;3-2(4,5)1(6)7/h3,5,10-12H,2,4,6-9H2,1H3,(H,16,18);(H,6,7)/t10-,11+,12-;/m1./s1.
What are the key properties of (3R,3aS,6aS)-N-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
(3R,3aS,6aS)-N-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 425.43 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-N-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).