(2S,3aS,7aR)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C18H26F3N3O5S — CID 155828325

IUPAC(2S,3aS,7aR)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@@H]1C[C@@H]2CCN(Cc3scnc3C)C[C@@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-11-15(23-10-18-11)9-19-5-3-12-7-13(22-14(12)8-19)16(20)17-4-6-21-2;3-2(4,5)1(6)7/h10,12-14H,3-9H2,1-2H3,(H,17,20);(H,6,7)/t12-,13-,14-;/m0./s1
InChIKeyTXEXJZXXDZSNAG-JKBZPBJLSA-N
MW453.48 g/mol
LogP1.83
Rot. Bonds6

About (2S,3aS,7aR)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S,3aS,7aR)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155828325) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is (2S,3aS,7aR)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3aS,7aR)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155828325
Molecular FormulaC18H26F3N3O5S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC Name(2S,3aS,7aR)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@@H]1C[C@@H]2CCN(Cc3scnc3C)C[C@@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-11-15(23-10-18-11)9-19-5-3-12-7-13(22-14(12)8-19)16(20)17-4-6-21-2;3-2(4,5)1(6)7/h10,12-14H,3-9H2,1-2H3,(H,17,20);(H,6,7)/t12-,13-,14-;/m0./s1
InChIKeyTXEXJZXXDZSNAG-JKBZPBJLSA-N
XLogP1.83
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3aS,7aR)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97364986
(3aS,4R,7aS)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97364998
(3aS,4S,7aS)-N-(cyclopropylmethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97387314
(3aS,4R,7aS)-N-cyclopentyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97387966
(3aS,4R,7aS)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127021354
[(3aS,4R,7aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 127021355
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127022061
(3aR,7aR)-N-(2-methoxyethyl)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 127023484
(3aR,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 127023496
(3aR,7aR)-N-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 127023686
(2R,3aS,7aR)-N-(2-methoxyethyl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155823993
(2R,3aS,7aR)-N-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824030

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3aS,7aR)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155828325) is (2S,3aS,7aR)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3aS,7aR)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3aS,7aR)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is COCCNC(=O)[C@@H]1C[C@@H]2CCN(Cc3scnc3C)C[C@@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,7aR)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is TXEXJZXXDZSNAG-JKBZPBJLSA-N. The full InChI is InChI=1S/C16H25N3O3S.C2HF3O2/c1-11-15(23-10-18-11)9-19-5-3-12-7-13(22-14(12)8-19)16(20)17-4-6-21-2;3-2(4,5)1(6)7/h10,12-14H,3-9H2,1-2H3,(H,17,20);(H,6,7)/t12-,13-,14-;/m0./s1.
What are the key properties of (2S,3aS,7aR)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3aS,7aR)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 453.48 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).