N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid

C17H22F3N3O4S — CID 155836492

IUPACN-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CN(Cc2nccs2)[C@@H]2COC[C@@H]21)C1CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2S.C2HF3O2/c19-15(10-2-1-3-10)17-12-6-18(7-14-16-4-5-21-14)13-9-20-8-11(12)13;3-2(4,5)1(6)7/h4-5,10-13H,1-3,6-9H2,(H,17,19);(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyOXKPEVCUAKJLFO-NLPVPVDASA-N
MW421.44 g/mol
LogP1.89
Rot. Bonds4

About N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid

N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155836492) has the molecular formula C17H22F3N3O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID155836492
Molecular FormulaC17H22F3N3O4S
Molecular Weight421.44 g/mol
Exact Mass421.13
IUPAC NameN-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CN(Cc2nccs2)[C@@H]2COC[C@@H]21)C1CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2S.C2HF3O2/c19-15(10-2-1-3-10)17-12-6-18(7-14-16-4-5-21-14)13-9-20-8-11(12)13;3-2(4,5)1(6)7/h4-5,10-13H,1-3,6-9H2,(H,17,19);(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyOXKPEVCUAKJLFO-NLPVPVDASA-N
XLogP1.89
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S,3aR,6aR)-N-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127022920
(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127023313
N-[(3S,3aR,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
CID 127023435
(3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127023506
2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127023874
N-[[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide
CID 124239633
2-[(2S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155823653
N-[[(3aR,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155830018
2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
CID 155830939
(3aS,4S,7aS)-N-cyclobutyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155834776
(2S,3aR,6aR)-N-(2-methoxyethyl)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155835146
(3R,3aS,6aS)-N-methyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155836540

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid (CID 155836492) is N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@@H]1CN(Cc2nccs2)[C@@H]2COC[C@@H]21)C1CCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OXKPEVCUAKJLFO-NLPVPVDASA-N. The full InChI is InChI=1S/C15H21N3O2S.C2HF3O2/c19-15(10-2-1-3-10)17-12-6-18(7-14-16-4-5-21-14)13-9-20-8-11(12)13;3-2(4,5)1(6)7/h4-5,10-13H,1-3,6-9H2,(H,17,19);(H,6,7)/t11-,12-,13-;/m1./s1.
What are the key properties of N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 421.44 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).