3-[[4-[[2,3-dihydro-1H-inden-5-yl-[5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

C31H25F4N3O5S — CID 24886094

IUPAC3-[[4-[[2,3-dihydro-1H-inden-5-yl-[5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)c2ncc(-c3ccc4c(c3)OC(F)(F)C(F)(F)O4)s2)cc1
InChIInChI=1S/C31H25F4N3O5S/c32-30(33)31(34,35)43-25-15-22(9-11-24(25)42-30)26-16-37-29(44-26)38(23-10-8-19-2-1-3-21(19)14-23)17-18-4-6-20(7-5-18)28(41)36-13-12-27(39)40/h4-11,14-16H,1-3,12-13,17H2,(H,36,41)(H,39,40)
InChIKeyZJDXVRZEPVKKFS-UHFFFAOYSA-N
MW627.62 g/mol
LogP6.80
Rot. Bonds9

About 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[2,3-dihydro-1H-inden-5-yl-[5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 24886094) has the molecular formula C31H25F4N3O5S and a molecular weight of 627.62 g/mol. Its IUPAC name is 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[2,3-dihydro-1H-inden-5-yl-[5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
PubChem CID24886094
Molecular FormulaC31H25F4N3O5S
Molecular Weight627.62 g/mol
Exact Mass627.15
IUPAC Name3-[[4-[[2,3-dihydro-1H-inden-5-yl-[5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)c2ncc(-c3ccc4c(c3)OC(F)(F)C(F)(F)O4)s2)cc1
InChIInChI=1S/C31H25F4N3O5S/c32-30(33)31(34,35)43-25-15-22(9-11-24(25)42-30)26-16-37-29(44-26)38(23-10-8-19-2-1-3-21(19)14-23)17-18-4-6-20(7-5-18)28(41)36-13-12-27(39)40/h4-11,14-16H,1-3,12-13,17H2,(H,36,41)(H,39,40)
InChIKeyZJDXVRZEPVKKFS-UHFFFAOYSA-N
XLogP6.80
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.62
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (CID 24886094) is 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)c2ncc(-c3ccc4c(c3)OC(F)(F)C(F)(F)O4)s2)cc1.
What is the InChIKey of 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is ZJDXVRZEPVKKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F4N3O5S/c32-30(33)31(34,35)43-25-15-22(9-11-24(25)42-30)26-16-37-29(44-26)38(23-10-8-19-2-1-3-21(19)14-23)17-18-4-6-20(7-5-18)28(41)36-13-12-27(39)40/h4-11,14-16H,1-3,12-13,17H2,(H,36,41)(H,39,40).
What are the key properties of 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[2,3-dihydro-1H-inden-5-yl-[5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 627.62 g/mol, XLogP of 6.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2,3-dihydro-1H-inden-5-yl-[5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24886094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).