2-[(2S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid

C18H24F3N3O5S — CID 155835285

IUPAC2-[(2S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@@H]1C[C@H]2CN(Cc3nccs3)C[C@H]2O1)N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c20-16(19-2-4-21-5-3-19)8-13-7-12-9-18(10-14(12)22-13)11-15-17-1-6-23-15;3-2(4,5)1(6)7/h1,6,12-14H,2-5,7-11H2;(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyBTYMCXNSHMODIC-NPTJMSEESA-N
MW451.47 g/mol
LogP1.61
Rot. Bonds4

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

2-[(2S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155835285) has the molecular formula C18H24F3N3O5S and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-[(2S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155835285
Molecular FormulaC18H24F3N3O5S
Molecular Weight451.47 g/mol
Exact Mass451.14
IUPAC Name2-[(2S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@@H]1C[C@H]2CN(Cc3nccs3)C[C@H]2O1)N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c20-16(19-2-4-21-5-3-19)8-13-7-12-9-18(10-14(12)22-13)11-15-17-1-6-23-15;3-2(4,5)1(6)7/h1,6,12-14H,2-5,7-11H2;(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyBTYMCXNSHMODIC-NPTJMSEESA-N
XLogP1.61
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid (CID 155835285) is 2-[(2S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid is O=C(C[C@@H]1C[C@H]2CN(Cc3nccs3)C[C@H]2O1)N1CCOCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BTYMCXNSHMODIC-NPTJMSEESA-N. The full InChI is InChI=1S/C16H23N3O3S.C2HF3O2/c20-16(19-2-4-21-5-3-19)8-13-7-12-9-18(10-14(12)22-13)11-15-17-1-6-23-15;3-2(4,5)1(6)7/h1,6,12-14H,2-5,7-11H2;(H,6,7)/t12-,13-,14+;/m0./s1.
What are the key properties of 2-[(2S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid?
2-[(2S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 451.47 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).