(3aR,5S,7aR)-N-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

C17H24F3N3O5S — CID 155836753

IUPAC(3aR,5S,7aR)-N-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2nccs2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.C2HF3O2/c1-20-8-5-17-15(19)13-3-2-11-12(21-13)4-7-18(11)10-14-16-6-9-22-14;3-2(4,5)1(6)7/h6,9,11-13H,2-5,7-8,10H2,1H3,(H,17,19);(H,6,7)/t11-,12-,13+;/m1./s1
InChIKeyFJJDNDUKRGBMJI-GMSSCWEGSA-N
MW439.46 g/mol
LogP1.66
Rot. Bonds6

About (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

(3aR,5S,7aR)-N-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155836753) has the molecular formula C17H24F3N3O5S and a molecular weight of 439.46 g/mol. Its IUPAC name is (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,5S,7aR)-N-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155836753
Molecular FormulaC17H24F3N3O5S
Molecular Weight439.46 g/mol
Exact Mass439.14
IUPAC Name(3aR,5S,7aR)-N-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2nccs2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.C2HF3O2/c1-20-8-5-17-15(19)13-3-2-11-12(21-13)4-7-18(11)10-14-16-6-9-22-14;3-2(4,5)1(6)7/h6,9,11-13H,2-5,7-8,10H2,1H3,(H,17,19);(H,6,7)/t11-,12-,13+;/m1./s1
InChIKeyFJJDNDUKRGBMJI-GMSSCWEGSA-N
XLogP1.66
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380164
[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 97380196
[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 97380208
[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 97380242
[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 97380274
(3aR,5S,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461413
[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127021741
[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022760
(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
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127023154
(3aR,5S,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 127023654
[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023655

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155836753) is (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is COCCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2nccs2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FJJDNDUKRGBMJI-GMSSCWEGSA-N. The full InChI is InChI=1S/C15H23N3O3S.C2HF3O2/c1-20-8-5-17-15(19)13-3-2-11-12(21-13)4-7-18(11)10-14-16-6-9-22-14;3-2(4,5)1(6)7/h6,9,11-13H,2-5,7-8,10H2,1H3,(H,17,19);(H,6,7)/t11-,12-,13+;/m1./s1.
What are the key properties of (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,5S,7aR)-N-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 439.46 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).