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

C17H25F3N4O4S — CID 155831279

IUPAC3-[[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1C[C@@H]2[C@@H](CNC(=O)N(C)C)CO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2S.C2HF3O2/c1-10-14(22-9-17-10)7-19-5-12-11(8-21-13(12)6-19)4-16-15(20)18(2)3;3-2(4,5)1(6)7/h9,11-13H,4-8H2,1-3H3,(H,16,20);(H,6,7)/t11-,12+,13+;/m0./s1
InChIKeyZRTNTGXRFIUGKW-LUHWTZLKSA-N
MW438.47 g/mol
LogP1.80
Rot. Bonds4

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

3-[[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (PubChem CID 155831279) has the molecular formula C17H25F3N4O4S and a molecular weight of 438.47 g/mol. Its IUPAC name is 3-[[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-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-[[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
PubChem CID155831279
Molecular FormulaC17H25F3N4O4S
Molecular Weight438.47 g/mol
Exact Mass438.15
IUPAC Name3-[[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1C[C@@H]2[C@@H](CNC(=O)N(C)C)CO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2S.C2HF3O2/c1-10-14(22-9-17-10)7-19-5-12-11(8-21-13(12)6-19)4-16-15(20)18(2)3;3-2(4,5)1(6)7/h9,11-13H,4-8H2,1-3H3,(H,16,20);(H,6,7)/t11-,12+,13+;/m0./s1
InChIKeyZRTNTGXRFIUGKW-LUHWTZLKSA-N
XLogP1.80
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-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-[[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (CID 155831279) is 3-[[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-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-[[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-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-[[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1C[C@@H]2[C@@H](CNC(=O)N(C)C)CO[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-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 ZRTNTGXRFIUGKW-LUHWTZLKSA-N. The full InChI is InChI=1S/C15H24N4O2S.C2HF3O2/c1-10-14(22-9-17-10)7-19-5-12-11(8-21-13(12)6-19)4-16-15(20)18(2)3;3-2(4,5)1(6)7/h9,11-13H,4-8H2,1-3H3,(H,16,20);(H,6,7)/t11-,12+,13+;/m0./s1.
What are the key properties of 3-[[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
3-[[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-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 438.47 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-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 155831279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).