4-(benzenesulfonyl)-2-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine

C21H19FN4O3S — CID 18825534

IUPAC4-(benzenesulfonyl)-2-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine
SMILESO=S(=O)(c1ccccc1)c1nc(-c2ccc(F)cc2)oc1NCCCn1ccnc1
InChIInChI=1S/C21H19FN4O3S/c22-17-9-7-16(8-10-17)19-25-21(30(27,28)18-5-2-1-3-6-18)20(29-19)24-11-4-13-26-14-12-23-15-26/h1-3,5-10,12,14-15,24H,4,11,13H2
InChIKeyMYLILJLUCMQRGT-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.01
Rot. Bonds8

About 4-(benzenesulfonyl)-2-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine

4-(benzenesulfonyl)-2-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine (PubChem CID 18825534) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine
PubChem CID18825534
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name4-(benzenesulfonyl)-2-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine
SMILESO=S(=O)(c1ccccc1)c1nc(-c2ccc(F)cc2)oc1NCCCn1ccnc1
InChIInChI=1S/C21H19FN4O3S/c22-17-9-7-16(8-10-17)19-25-21(30(27,28)18-5-2-1-3-6-18)20(29-19)24-11-4-13-26-14-12-23-15-26/h1-3,5-10,12,14-15,24H,4,11,13H2
InChIKeyMYLILJLUCMQRGT-UHFFFAOYSA-N
XLogP4.01
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine
CID 18825538
4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine
CID 4704867
N-butyl-2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-amine
CID 18824708
4-(benzenesulfonyl)-2-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-amine
CID 18825366
4-(benzenesulfonyl)-2-(4-bromophenyl)-N-butyl-1,3-oxazol-5-amine
CID 18825792
2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine
CID 18824775
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)-1,3-oxazol-5-amine
CID 16650119
4-(4-fluorophenyl)sulfonyl-2-phenyl-N-prop-2-enyl-1,3-oxazol-5-amine
CID 2964752
4-(benzenesulfonyl)-N-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-amine
CID 18826989
N-benzyl-2-(4-fluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine
CID 18890238
5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile
CID 16646379
4-(benzenesulfonyl)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-1,3-oxazol-5-amine
CID 18825777

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-2-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine?
The IUPAC name of 4-(benzenesulfonyl)-2-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine (CID 18825534) is 4-(benzenesulfonyl)-2-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine.
What is the SMILES notation for 4-(benzenesulfonyl)-2-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine?
The canonical SMILES for 4-(benzenesulfonyl)-2-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine is O=S(=O)(c1ccccc1)c1nc(-c2ccc(F)cc2)oc1NCCCn1ccnc1.
What is the InChIKey of 4-(benzenesulfonyl)-2-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine?
The InChIKey is MYLILJLUCMQRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c22-17-9-7-16(8-10-17)19-25-21(30(27,28)18-5-2-1-3-6-18)20(29-19)24-11-4-13-26-14-12-23-15-26/h1-3,5-10,12,14-15,24H,4,11,13H2.
What are the key properties of 4-(benzenesulfonyl)-2-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine?
4-(benzenesulfonyl)-2-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine has a molecular weight of 426.47 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine is sourced from PubChem (CID 18825534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).