1-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C18H24F3N3O4S — CID 155841191

IUPAC1-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1C[C@H]1OC[C@@H]2CCN(Cc3nccs3)C[C@@H]21
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c20-16-2-1-5-19(16)9-14-13-8-18(6-3-12(13)11-21-14)10-15-17-4-7-22-15;3-2(4,5)1(6)7/h4,7,12-14H,1-3,5-6,8-11H2;(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyLVCKEAHCWQWWAG-NPTJMSEESA-N
MW435.47 g/mol
LogP2.24
Rot. Bonds4

About 1-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155841191) has the molecular formula C18H24F3N3O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 1-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155841191
Molecular FormulaC18H24F3N3O4S
Molecular Weight435.47 g/mol
Exact Mass435.14
IUPAC Name1-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1C[C@H]1OC[C@@H]2CCN(Cc3nccs3)C[C@@H]21
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c20-16-2-1-5-19(16)9-14-13-8-18(6-3-12(13)11-21-14)10-15-17-4-7-22-15;3-2(4,5)1(6)7/h4,7,12-14H,1-3,5-6,8-11H2;(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyLVCKEAHCWQWWAG-NPTJMSEESA-N
XLogP2.24
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
CID 97365001
[(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 127021291
(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,4S,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127021627
(2R,3aS,6aS)-2-methyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 127022208
(2R,3aS,7aS)-N-methyl-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 127022977
(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
(2S,3aS,7aR)-N,N-dimethyl-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 127023166
[(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 127023200
(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127023313
(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

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 155841191) is 1-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCCN1C[C@H]1OC[C@@H]2CCN(Cc3nccs3)C[C@@H]21.
What is the InChIKey of 1-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is LVCKEAHCWQWWAG-NPTJMSEESA-N. The full InChI is InChI=1S/C16H23N3O2S.C2HF3O2/c20-16-2-1-5-19(16)9-14-13-8-18(6-3-12(13)11-21-14)10-15-17-4-7-22-15;3-2(4,5)1(6)7/h4,7,12-14H,1-3,5-6,8-11H2;(H,6,7)/t12-,13-,14+;/m0./s1.
What are the key properties of 1-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 435.47 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).