N-[(3S,3aR,6aS)-1-[(1-methylimidazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid

C18H21F3N4O4S — CID 155828257

IUPACN-[(3S,3aR,6aS)-1-[(1-methylimidazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1C[C@@H](NC(=O)c2ccsc2)[C@H]2COC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O2S.C2HF3O2/c1-19-4-3-17-15(19)7-20-6-13(12-8-22-9-14(12)20)18-16(21)11-2-5-23-10-11;3-2(4,5)1(6)7/h2-5,10,12-14H,6-9H2,1H3,(H,18,21);(H,6,7)/t12-,13-,14-;/m1./s1
InChIKeyQKRZPQXGDQKJIY-MBLYYGPHSA-N
MW446.45 g/mol
LogP1.74
Rot. Bonds4

About N-[(3S,3aR,6aS)-1-[(1-methylimidazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid

N-[(3S,3aR,6aS)-1-[(1-methylimidazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155828257) has the molecular formula C18H21F3N4O4S and a molecular weight of 446.45 g/mol. Its IUPAC name is N-[(3S,3aR,6aS)-1-[(1-methylimidazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S,3aR,6aS)-1-[(1-methylimidazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155828257
Molecular FormulaC18H21F3N4O4S
Molecular Weight446.45 g/mol
Exact Mass446.12
IUPAC NameN-[(3S,3aR,6aS)-1-[(1-methylimidazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1C[C@@H](NC(=O)c2ccsc2)[C@H]2COC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O2S.C2HF3O2/c1-19-4-3-17-15(19)7-20-6-13(12-8-22-9-14(12)20)18-16(21)11-2-5-23-10-11;3-2(4,5)1(6)7/h2-5,10,12-14H,6-9H2,1H3,(H,18,21);(H,6,7)/t12-,13-,14-;/m1./s1
InChIKeyQKRZPQXGDQKJIY-MBLYYGPHSA-N
XLogP1.74
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S,3aR,6aS)-1-[(1-methylimidazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6aS)-1-[(1-methylimidazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S,3aR,6aS)-1-[(1-methylimidazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155828257) is N-[(3S,3aR,6aS)-1-[(1-methylimidazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S,3aR,6aS)-1-[(1-methylimidazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S,3aR,6aS)-1-[(1-methylimidazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1C[C@@H](NC(=O)c2ccsc2)[C@H]2COC[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S,3aR,6aS)-1-[(1-methylimidazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QKRZPQXGDQKJIY-MBLYYGPHSA-N. The full InChI is InChI=1S/C16H20N4O2S.C2HF3O2/c1-19-4-3-17-15(19)7-20-6-13(12-8-22-9-14(12)20)18-16(21)11-2-5-23-10-11;3-2(4,5)1(6)7/h2-5,10,12-14H,6-9H2,1H3,(H,18,21);(H,6,7)/t12-,13-,14-;/m1./s1.
What are the key properties of N-[(3S,3aR,6aS)-1-[(1-methylimidazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3S,3aR,6aS)-1-[(1-methylimidazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 446.45 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6aS)-1-[(1-methylimidazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).