3-[[4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propane-1-sulfinic acid

C25H31N3O5S — CID 174671175

IUPAC3-[[4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propane-1-sulfinic acid
SMILESCCOc1ccc(Cc2nc(-c3cccc4c3CCC4NCCCS(=O)O)no2)cc1OCC
InChIInChI=1S/C25H31N3O5S/c1-3-31-22-12-9-17(15-23(22)32-4-2)16-24-27-25(28-33-24)20-8-5-7-19-18(20)10-11-21(19)26-13-6-14-34(29)30/h5,7-9,12,15,21,26H,3-4,6,10-11,13-14,16H2,1-2H3,(H,29,30)
InChIKeyRMEIBKBBDQRLIP-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.31
Rot. Bonds12

About 3-[[4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propane-1-sulfinic acid

3-[[4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propane-1-sulfinic acid (PubChem CID 174671175) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 3-[[4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propane-1-sulfinic acid.

Molecular Properties

Compound Name3-[[4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propane-1-sulfinic acid
PubChem CID174671175
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name3-[[4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propane-1-sulfinic acid
SMILESCCOc1ccc(Cc2nc(-c3cccc4c3CCC4NCCCS(=O)O)no2)cc1OCC
InChIInChI=1S/C25H31N3O5S/c1-3-31-22-12-9-17(15-23(22)32-4-2)16-24-27-25(28-33-24)20-8-5-7-19-18(20)10-11-21(19)26-13-6-14-34(29)30/h5,7-9,12,15,21,26H,3-4,6,10-11,13-14,16H2,1-2H3,(H,29,30)
InChIKeyRMEIBKBBDQRLIP-UHFFFAOYSA-N
XLogP4.31
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propane-1-sulfinic 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-[[4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propane-1-sulfinic acid?
The IUPAC name of 3-[[4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propane-1-sulfinic acid (CID 174671175) is 3-[[4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propane-1-sulfinic acid.
What is the SMILES notation for 3-[[4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propane-1-sulfinic acid?
The canonical SMILES for 3-[[4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propane-1-sulfinic acid is CCOc1ccc(Cc2nc(-c3cccc4c3CCC4NCCCS(=O)O)no2)cc1OCC.
What is the InChIKey of 3-[[4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propane-1-sulfinic acid?
The InChIKey is RMEIBKBBDQRLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-3-31-22-12-9-17(15-23(22)32-4-2)16-24-27-25(28-33-24)20-8-5-7-19-18(20)10-11-21(19)26-13-6-14-34(29)30/h5,7-9,12,15,21,26H,3-4,6,10-11,13-14,16H2,1-2H3,(H,29,30).
What are the key properties of 3-[[4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propane-1-sulfinic acid?
3-[[4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propane-1-sulfinic acid has a molecular weight of 485.61 g/mol, XLogP of 4.31, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propane-1-sulfinic acid is sourced from PubChem (CID 174671175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).