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

C19H22F3N3O4S2 — CID 155845944

IUPACN-[[(3S,3aS,6aS)-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C[C@@H]3[C@@H](CNC(=O)c4cscn4)CO[C@@H]3C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2S2.C2HF3O2/c1-11-2-3-13(24-11)5-20-6-14-12(8-22-16(14)7-20)4-18-17(21)15-9-23-10-19-15;3-2(4,5)1(6)7/h2-3,9-10,12,14,16H,4-8H2,1H3,(H,18,21);(H,6,7)/t12-,14+,16+;/m0./s1
InChIKeySQDAQOWGZQAAER-BHRPHIPBSA-N
MW477.53 g/mol
LogP3.02
Rot. Bonds5

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

N-[[(3S,3aS,6aS)-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155845944) has the molecular formula C19H22F3N3O4S2 and a molecular weight of 477.53 g/mol. Its IUPAC name is N-[[(3S,3aS,6aS)-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3S,3aS,6aS)-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155845944
Molecular FormulaC19H22F3N3O4S2
Molecular Weight477.53 g/mol
Exact Mass477.10
IUPAC NameN-[[(3S,3aS,6aS)-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C[C@@H]3[C@@H](CNC(=O)c4cscn4)CO[C@@H]3C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2S2.C2HF3O2/c1-11-2-3-13(24-11)5-20-6-14-12(8-22-16(14)7-20)4-18-17(21)15-9-23-10-19-15;3-2(4,5)1(6)7/h2-3,9-10,12,14,16H,4-8H2,1H3,(H,18,21);(H,6,7)/t12-,14+,16+;/m0./s1
InChIKeySQDAQOWGZQAAER-BHRPHIPBSA-N
XLogP3.02
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(3S,3aS,6aS)-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS,6aS)-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3S,3aS,6aS)-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155845944) is N-[[(3S,3aS,6aS)-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3S,3aS,6aS)-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3S,3aS,6aS)-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(CN2C[C@@H]3[C@@H](CNC(=O)c4cscn4)CO[C@@H]3C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3S,3aS,6aS)-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SQDAQOWGZQAAER-BHRPHIPBSA-N. The full InChI is InChI=1S/C17H21N3O2S2.C2HF3O2/c1-11-2-3-13(24-11)5-20-6-14-12(8-22-16(14)7-20)4-18-17(21)15-9-23-10-19-15;3-2(4,5)1(6)7/h2-3,9-10,12,14,16H,4-8H2,1H3,(H,18,21);(H,6,7)/t12-,14+,16+;/m0./s1.
What are the key properties of N-[[(3S,3aS,6aS)-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[[(3S,3aS,6aS)-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 477.53 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS,6aS)-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).