(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

C18H26F3N3O5S — CID 127023484

IUPAC(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
SMILESCOCCNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1scnc1C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-12-13(23-11-18-12)9-19-6-3-14-16(10-19,4-7-22-14)15(20)17-5-8-21-2;3-2(4,5)1(6)7/h11,14H,3-10H2,1-2H3,(H,17,20);(H,6,7)/t14-,16-;/m1./s1
InChIKeyYHWKGWYWVNSVLJ-VNYZMKMESA-N
MW453.48 g/mol
LogP1.83
Rot. Bonds6

About (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

(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 (PubChem CID 127023484) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127023484
Molecular FormulaC18H26F3N3O5S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC Name(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
SMILESCOCCNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1scnc1C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-12-13(23-11-18-12)9-19-6-3-14-16(10-19,4-7-22-14)15(20)17-5-8-21-2;3-2(4,5)1(6)7/h11,14H,3-10H2,1-2H3,(H,17,20);(H,6,7)/t14-,16-;/m1./s1
InChIKeyYHWKGWYWVNSVLJ-VNYZMKMESA-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 (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 with MolForge

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Related Compounds

(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
CID 97362693
(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
CID 97362720
(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
CID 97362784
(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
(3aR,7aR)-N-(cyclopropylmethyl)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 97387243
(3aR,7aR)-N,N-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 97387253
[(3aR,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-pyrrolidin-1-ylmethanone
CID 97949859
[(3aR,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone
CID 97949860
(3aR,7aR)-N-cyclopropyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 97949879
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1scnc1C)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is YHWKGWYWVNSVLJ-VNYZMKMESA-N. The full InChI is InChI=1S/C16H25N3O3S.C2HF3O2/c1-12-13(23-11-18-12)9-19-6-3-14-16(10-19,4-7-22-14)15(20)17-5-8-21-2;3-2(4,5)1(6)7/h11,14H,3-10H2,1-2H3,(H,17,20);(H,6,7)/t14-,16-;/m1./s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 127023484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).