(3aR,7aR)-N-cyclobutyl-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid

C18H24F3N3O4S — CID 155835331

IUPAC(3aR,7aR)-N-cyclobutyl-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCC1)[C@@]12CCO[C@@H]1CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c20-15(18-12-2-1-3-12)16-5-8-21-13(16)4-7-19(11-16)10-14-17-6-9-22-14;3-2(4,5)1(6)7/h6,9,12-13H,1-5,7-8,10-11H2,(H,18,20);(H,6,7)/t13-,16-;/m1./s1
InChIKeyRLGAEUARTIKACS-OALZAMAHSA-N
MW435.47 g/mol
LogP2.43
Rot. Bonds4

About (3aR,7aR)-N-cyclobutyl-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid

(3aR,7aR)-N-cyclobutyl-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155835331) has the molecular formula C18H24F3N3O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is (3aR,7aR)-N-cyclobutyl-5-(1,3-thiazol-2-ylmethyl)-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-cyclobutyl-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155835331
Molecular FormulaC18H24F3N3O4S
Molecular Weight435.47 g/mol
Exact Mass435.14
IUPAC Name(3aR,7aR)-N-cyclobutyl-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCC1)[C@@]12CCO[C@@H]1CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c20-15(18-12-2-1-3-12)16-5-8-21-13(16)4-7-19(11-16)10-14-17-6-9-22-14;3-2(4,5)1(6)7/h6,9,12-13H,1-5,7-8,10-11H2,(H,18,20);(H,6,7)/t13-,16-;/m1./s1
InChIKeyRLGAEUARTIKACS-OALZAMAHSA-N
XLogP2.43
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,7aR)-N-cyclobutyl-5-(1,3-thiazol-2-ylmethyl)-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

(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
(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
(3aR,7aR)-N-cyclobutyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155823786
[(3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155824214
(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
(3aR,7aR)-N,N-dimethyl-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155827370
(3aR,7aR)-N-cyclopropyl-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155828176
2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 155829174
(3aR,6S,7aR)-N-cyclopropyl-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155829508
(3aS,4S,7aS)-N-cyclobutyl-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 155834776
(3aS,4S,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;2,2,2-trifluoroacetic acid
CID 155840612

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-N-cyclobutyl-5-(1,3-thiazol-2-ylmethyl)-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-cyclobutyl-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid (CID 155835331) is (3aR,7aR)-N-cyclobutyl-5-(1,3-thiazol-2-ylmethyl)-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-cyclobutyl-5-(1,3-thiazol-2-ylmethyl)-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-cyclobutyl-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CCC1)[C@@]12CCO[C@@H]1CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,7aR)-N-cyclobutyl-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RLGAEUARTIKACS-OALZAMAHSA-N. The full InChI is InChI=1S/C16H23N3O2S.C2HF3O2/c20-15(18-12-2-1-3-12)16-5-8-21-13(16)4-7-19(11-16)10-14-17-6-9-22-14;3-2(4,5)1(6)7/h6,9,12-13H,1-5,7-8,10-11H2,(H,18,20);(H,6,7)/t13-,16-;/m1./s1.
What are the key properties of (3aR,7aR)-N-cyclobutyl-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,7aR)-N-cyclobutyl-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 435.47 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-N-cyclobutyl-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).