2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid

C18H24F3N3O4S — CID 155825597

IUPAC2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2C[C@@H]3C[C@@H](CC(=O)NC4CC4)O[C@@H]3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c1-10-9-22-16(17-10)8-19-6-11-4-13(21-14(11)7-19)5-15(20)18-12-2-3-12;3-2(4,5)1(6)7/h9,11-14H,2-8H2,1H3,(H,18,20);(H,6,7)/t11-,13-,14+;/m0./s1
InChIKeyNWVPNIPWJGCFNB-UVBMRUIMSA-N
MW435.47 g/mol
LogP2.34
Rot. Bonds5

About 2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid

2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155825597) has the molecular formula C18H24F3N3O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155825597
Molecular FormulaC18H24F3N3O4S
Molecular Weight435.47 g/mol
Exact Mass435.14
IUPAC Name2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2C[C@@H]3C[C@@H](CC(=O)NC4CC4)O[C@@H]3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c1-10-9-22-16(17-10)8-19-6-11-4-13(21-14(11)7-19)5-15(20)18-12-2-3-12;3-2(4,5)1(6)7/h9,11-14H,2-8H2,1H3,(H,18,20);(H,6,7)/t11-,13-,14+;/m0./s1
InChIKeyNWVPNIPWJGCFNB-UVBMRUIMSA-N
XLogP2.34
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid (CID 155825597) is 2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid is Cc1csc(CN2C[C@@H]3C[C@@H](CC(=O)NC4CC4)O[C@@H]3C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is NWVPNIPWJGCFNB-UVBMRUIMSA-N. The full InChI is InChI=1S/C16H23N3O2S.C2HF3O2/c1-10-9-22-16(17-10)8-19-6-11-4-13(21-14(11)7-19)5-15(20)18-12-2-3-12;3-2(4,5)1(6)7/h9,11-14H,2-8H2,1H3,(H,18,20);(H,6,7)/t11-,13-,14+;/m0./s1.
What are the key properties of 2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 435.47 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).