(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

C17H22F3N3O4S — CID 155828176

IUPAC(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
SMILESO=C(NC1CC1)[C@@]12CCO[C@@H]1CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2S.C2HF3O2/c19-14(17-11-1-2-11)15-4-7-20-12(15)3-6-18(10-15)9-13-16-5-8-21-13;3-2(4,5)1(6)7/h5,8,11-12H,1-4,6-7,9-10H2,(H,17,19);(H,6,7)/t12-,15-;/m1./s1
InChIKeyRYCWQXUESRLCPG-XRZFDKQNSA-N
MW421.44 g/mol
LogP2.04
Rot. Bonds4

About (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

(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 (PubChem CID 155828176) has the molecular formula C17H22F3N3O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155828176
Molecular FormulaC17H22F3N3O4S
Molecular Weight421.44 g/mol
Exact Mass421.13
IUPAC Name(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
SMILESO=C(NC1CC1)[C@@]12CCO[C@@H]1CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2S.C2HF3O2/c19-14(17-11-1-2-11)15-4-7-20-12(15)3-6-18(10-15)9-13-16-5-8-21-13;3-2(4,5)1(6)7/h5,8,11-12H,1-4,6-7,9-10H2,(H,17,19);(H,6,7)/t12-,15-;/m1./s1
InChIKeyRYCWQXUESRLCPG-XRZFDKQNSA-N
XLogP2.04
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 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)-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
(2R,3aS,7aS)-N-cyclopropyl-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 155825010
(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
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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NC1CC1)[C@@]12CCO[C@@H]1CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is RYCWQXUESRLCPG-XRZFDKQNSA-N. The full InChI is InChI=1S/C15H21N3O2S.C2HF3O2/c19-14(17-11-1-2-11)15-4-7-20-12(15)3-6-18(10-15)9-13-16-5-8-21-13;3-2(4,5)1(6)7/h5,8,11-12H,1-4,6-7,9-10H2,(H,17,19);(H,6,7)/t12-,15-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 421.44 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155828176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).