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

C19H22F3N3O4S2 — CID 155851666

IUPACN-[[(3S,3aS,6aS)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(=O)NC[C@H]2CO[C@@H]3CN(Cc4cccs4)C[C@H]23)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2S2.C2HF3O2/c1-11-19-15(10-24-11)17(21)18-5-12-9-22-16-8-20(7-14(12)16)6-13-3-2-4-23-13;3-2(4,5)1(6)7/h2-4,10,12,14,16H,5-9H2,1H3,(H,18,21);(H,6,7)/t12-,14+,16+;/m0./s1
InChIKeyMFROEEYTXFGIHH-BHRPHIPBSA-N
MW477.53 g/mol
LogP3.02
Rot. Bonds5

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

N-[[(3S,3aS,6aS)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155851666) has the molecular formula C19H22F3N3O4S2 and a molecular weight of 477.53 g/mol. Its IUPAC name is N-[[(3S,3aS,6aS)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3S,3aS,6aS)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155851666
Molecular FormulaC19H22F3N3O4S2
Molecular Weight477.53 g/mol
Exact Mass477.10
IUPAC NameN-[[(3S,3aS,6aS)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(=O)NC[C@H]2CO[C@@H]3CN(Cc4cccs4)C[C@H]23)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2S2.C2HF3O2/c1-11-19-15(10-24-11)17(21)18-5-12-9-22-16-8-20(7-14(12)16)6-13-3-2-4-23-13;3-2(4,5)1(6)7/h2-4,10,12,14,16H,5-9H2,1H3,(H,18,21);(H,6,7)/t12-,14+,16+;/m0./s1
InChIKeyMFROEEYTXFGIHH-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-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-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-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3S,3aS,6aS)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155851666) is N-[[(3S,3aS,6aS)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3S,3aS,6aS)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3S,3aS,6aS)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc(C(=O)NC[C@H]2CO[C@@H]3CN(Cc4cccs4)C[C@H]23)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3S,3aS,6aS)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MFROEEYTXFGIHH-BHRPHIPBSA-N. The full InChI is InChI=1S/C17H21N3O2S2.C2HF3O2/c1-11-19-15(10-24-11)17(21)18-5-12-9-22-16-8-20(7-14(12)16)6-13-3-2-4-23-13;3-2(4,5)1(6)7/h2-4,10,12,14,16H,5-9H2,1H3,(H,18,21);(H,6,7)/t12-,14+,16+;/m0./s1.
What are the key properties of N-[[(3S,3aS,6aS)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[[(3S,3aS,6aS)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-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-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).