3-[[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

C16H23F3N4O4S — CID 155843779

IUPAC3-[[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NC[C@@H]1CO[C@@H]2CN(Cc3nccs3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O2S.C2HF3O2/c1-17(2)14(19)16-5-10-9-20-12-7-18(6-11(10)12)8-13-15-3-4-21-13;3-2(4,5)1(6)7/h3-4,10-12H,5-9H2,1-2H3,(H,16,19);(H,6,7)/t10-,11-,12-;/m1./s1
InChIKeyNPCIJQIFBJPYFV-AUYLJXNTSA-N
MW424.45 g/mol
LogP1.49
Rot. Bonds4

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

3-[[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (PubChem CID 155843779) has the molecular formula C16H23F3N4O4S and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-[[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
PubChem CID155843779
Molecular FormulaC16H23F3N4O4S
Molecular Weight424.45 g/mol
Exact Mass424.14
IUPAC Name3-[[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NC[C@@H]1CO[C@@H]2CN(Cc3nccs3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O2S.C2HF3O2/c1-17(2)14(19)16-5-10-9-20-12-7-18(6-11(10)12)8-13-15-3-4-21-13;3-2(4,5)1(6)7/h3-4,10-12H,5-9H2,1-2H3,(H,16,19);(H,6,7)/t10-,11-,12-;/m1./s1
InChIKeyNPCIJQIFBJPYFV-AUYLJXNTSA-N
XLogP1.49
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R,3aS,6aS)-2-methyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 127022208
N-[[(3aR,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 127023130
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
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
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
(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
1,1-dimethyl-3-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid
CID 155838318
(3R,3aS,6aS)-N-(2-methoxyethyl)-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 155839064
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
N-[[(3S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155845125

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (CID 155843779) is 3-[[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is CN(C)C(=O)NC[C@@H]1CO[C@@H]2CN(Cc3nccs3)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The InChIKey is NPCIJQIFBJPYFV-AUYLJXNTSA-N. The full InChI is InChI=1S/C14H22N4O2S.C2HF3O2/c1-17(2)14(19)16-5-10-9-20-12-7-18(6-11(10)12)8-13-15-3-4-21-13;3-2(4,5)1(6)7/h3-4,10-12H,5-9H2,1-2H3,(H,16,19);(H,6,7)/t10-,11-,12-;/m1./s1.
What are the key properties of 3-[[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
3-[[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 424.45 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).