2-[[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C19H28F3N3O5S — CID 155829944

IUPAC2-[[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CC[C@H]2OCC[C@@]2(COCC(=O)N(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3S.C2HF3O2/c1-13-14(24-12-18-13)8-20-6-4-15-17(10-20,5-7-23-15)11-22-9-16(21)19(2)3;3-2(4,5)1(6)7/h12,15H,4-11H2,1-3H3;(H,6,7)/t15-,17+;/m1./s1
InChIKeyQNVUQBVDGGOAMY-KALLACGZSA-N
MW467.51 g/mol
LogP2.17
Rot. Bonds6

About 2-[[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155829944) has the molecular formula C19H28F3N3O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is 2-[[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155829944
Molecular FormulaC19H28F3N3O5S
Molecular Weight467.51 g/mol
Exact Mass467.17
IUPAC Name2-[[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CC[C@H]2OCC[C@@]2(COCC(=O)N(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3S.C2HF3O2/c1-13-14(24-12-18-13)8-20-6-4-15-17(10-20,5-7-23-15)11-22-9-16(21)19(2)3;3-2(4,5)1(6)7/h12,15H,4-11H2,1-3H3;(H,6,7)/t15-,17+;/m1./s1
InChIKeyQNVUQBVDGGOAMY-KALLACGZSA-N
XLogP2.17
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155829944) is 2-[[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1CC[C@H]2OCC[C@@]2(COCC(=O)N(C)C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is QNVUQBVDGGOAMY-KALLACGZSA-N. The full InChI is InChI=1S/C17H27N3O3S.C2HF3O2/c1-13-14(24-12-18-13)8-20-6-4-15-17(10-20,5-7-23-15)11-22-9-16(21)19(2)3;3-2(4,5)1(6)7/h12,15H,4-11H2,1-3H3;(H,6,7)/t15-,17+;/m1./s1.
What are the key properties of 2-[[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 467.51 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).