5-(3-isocyano-4-propan-2-yloxyphenyl)-3-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole

C21H21N5O4S — CID 123815757

IUPAC5-(3-isocyano-4-propan-2-yloxyphenyl)-3-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole
SMILES[C-]#[N+]c1cc(-c2nc(-c3cccc4c3CC[C@@H]4NS(N)(=O)=O)no2)ccc1OC(C)C
InChIInChI=1S/C21H21N5O4S/c1-12(2)29-19-10-7-13(11-18(19)23-3)21-24-20(25-30-21)16-6-4-5-15-14(16)8-9-17(15)26-31(22,27)28/h4-7,10-12,17,26H,8-9H2,1-2H3,(H2,22,27,28)/t17-/m0/s1
InChIKeyIEHOOTBKWYVIGF-KRWDZBQOSA-N
MW439.50 g/mol
LogP3.52
Rot. Bonds6

About 5-(3-isocyano-4-propan-2-yloxyphenyl)-3-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole

5-(3-isocyano-4-propan-2-yloxyphenyl)-3-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole (PubChem CID 123815757) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 5-(3-isocyano-4-propan-2-yloxyphenyl)-3-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-isocyano-4-propan-2-yloxyphenyl)-3-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole
PubChem CID123815757
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name5-(3-isocyano-4-propan-2-yloxyphenyl)-3-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole
SMILES[C-]#[N+]c1cc(-c2nc(-c3cccc4c3CC[C@@H]4NS(N)(=O)=O)no2)ccc1OC(C)C
InChIInChI=1S/C21H21N5O4S/c1-12(2)29-19-10-7-13(11-18(19)23-3)21-24-20(25-30-21)16-6-4-5-15-14(16)8-9-17(15)26-31(22,27)28/h4-7,10-12,17,26H,8-9H2,1-2H3,(H2,22,27,28)/t17-/m0/s1
InChIKeyIEHOOTBKWYVIGF-KRWDZBQOSA-N
XLogP3.52
TPSA124.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(3-isocyano-4-propan-2-yloxyphenyl)-3-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole with MolForge

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

Launch Full Analysis

Related Compounds

2-hydroxy-N-[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]ethanesulfonamide
CID 58344816
methyl (2R)-2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoate
CID 58344879
(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine;N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide
CID 158876459
N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethenesulfonamide
CID 58355028
(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 58355067
3-(1-chloro-2,3-dihydro-1H-inden-4-yl)-5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 123523193
(1S)-1-deuterio-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-propyl-2,3-dihydroinden-1-amine
CID 161492766
3-hydroxy-N-[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]azetidine-1-carboxamide
CID 58354967
3-[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidin-2-one
CID 162486816
N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-methoxyethanesulfonamide
CID 67196597
(1S)-1,2,2-trideuterio-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-(1,1,2,2-tetradeuteriopropyl)-3H-inden-1-amine
CID 161492927
(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(2,2-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1,2,2-tetradeuteriopropyl)-2,3-dihydro-1H-inden-1-amine
CID 161492850

Frequently Asked Questions

What is the IUPAC name of 5-(3-isocyano-4-propan-2-yloxyphenyl)-3-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-isocyano-4-propan-2-yloxyphenyl)-3-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole (CID 123815757) is 5-(3-isocyano-4-propan-2-yloxyphenyl)-3-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-isocyano-4-propan-2-yloxyphenyl)-3-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-isocyano-4-propan-2-yloxyphenyl)-3-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole is [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CC[C@@H]4NS(N)(=O)=O)no2)ccc1OC(C)C.
What is the InChIKey of 5-(3-isocyano-4-propan-2-yloxyphenyl)-3-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole?
The InChIKey is IEHOOTBKWYVIGF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-12(2)29-19-10-7-13(11-18(19)23-3)21-24-20(25-30-21)16-6-4-5-15-14(16)8-9-17(15)26-31(22,27)28/h4-7,10-12,17,26H,8-9H2,1-2H3,(H2,22,27,28)/t17-/m0/s1.
What are the key properties of 5-(3-isocyano-4-propan-2-yloxyphenyl)-3-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole?
5-(3-isocyano-4-propan-2-yloxyphenyl)-3-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole has a molecular weight of 439.50 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-isocyano-4-propan-2-yloxyphenyl)-3-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 123815757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).