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

C17H22F3N3O4S — CID 155840256

IUPAC2-[(3S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@@H]1CO[C@@H]2CN(Cc3nccs3)C[C@H]12)NC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2S.C2HF3O2/c19-14(17-11-1-2-11)5-10-9-20-13-7-18(6-12(10)13)8-15-16-3-4-21-15;3-2(4,5)1(6)7/h3-4,10-13H,1-2,5-9H2,(H,17,19);(H,6,7)/t10-,12-,13-;/m1./s1
InChIKeyFHEJDKARWBBSBA-KPXBVGPJSA-N
MW421.44 g/mol
LogP1.89
Rot. Bonds5

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

2-[(3S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155840256) has the molecular formula C17H22F3N3O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-[(3S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155840256
Molecular FormulaC17H22F3N3O4S
Molecular Weight421.44 g/mol
Exact Mass421.13
IUPAC Name2-[(3S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@@H]1CO[C@@H]2CN(Cc3nccs3)C[C@H]12)NC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2S.C2HF3O2/c19-14(17-11-1-2-11)5-10-9-20-13-7-18(6-12(10)13)8-15-16-3-4-21-15;3-2(4,5)1(6)7/h3-4,10-13H,1-2,5-9H2,(H,17,19);(H,6,7)/t10-,12-,13-;/m1./s1
InChIKeyFHEJDKARWBBSBA-KPXBVGPJSA-N
XLogP1.89
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
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 2-[(3S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021467
(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-(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
(3aS,4S,7aS)-N-cyclopentyl-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 127023597
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
(3aS,4R,7aS)-N-propan-2-yl-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 155824636
(2R,3aS,7aS)-N-cyclopropyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155825010
(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155828438
2-[(2R,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 155828978
2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 155829174
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid (CID 155840256) is 2-[(3S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid is O=C(C[C@@H]1CO[C@@H]2CN(Cc3nccs3)C[C@H]12)NC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is FHEJDKARWBBSBA-KPXBVGPJSA-N. The full InChI is InChI=1S/C15H21N3O2S.C2HF3O2/c19-14(17-11-1-2-11)5-10-9-20-13-7-18(6-12(10)13)8-15-16-3-4-21-15;3-2(4,5)1(6)7/h3-4,10-13H,1-2,5-9H2,(H,17,19);(H,6,7)/t10-,12-,13-;/m1./s1.
What are the key properties of 2-[(3S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
2-[(3S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 421.44 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).