5-[3-(diethylamino)propylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile

C23H33N5O3S — CID 51858803

IUPAC5-[3-(diethylamino)propylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
SMILESCCN(CC)CCCNc1oc(-c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)nc1C#N
InChIInChI=1S/C23H33N5O3S/c1-4-27(5-2)14-7-13-25-23-21(16-24)26-22(31-23)19-9-11-20(12-10-19)32(29,30)28-15-6-8-18(3)17-28/h9-12,18,25H,4-8,13-15,17H2,1-3H3/t18-/m1/s1
InChIKeyFGKQHORFGGUGBC-GOSISDBHSA-N
MW459.62 g/mol
LogP3.78
Rot. Bonds10

About 5-[3-(diethylamino)propylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile

5-[3-(diethylamino)propylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 51858803) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 5-[3-(diethylamino)propylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(diethylamino)propylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
PubChem CID51858803
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name5-[3-(diethylamino)propylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
SMILESCCN(CC)CCCNc1oc(-c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)nc1C#N
InChIInChI=1S/C23H33N5O3S/c1-4-27(5-2)14-7-13-25-23-21(16-24)26-22(31-23)19-9-11-20(12-10-19)32(29,30)28-15-6-8-18(3)17-28/h9-12,18,25H,4-8,13-15,17H2,1-3H3/t18-/m1/s1
InChIKeyFGKQHORFGGUGBC-GOSISDBHSA-N
XLogP3.78
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 53.78
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

2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile
CID 16646438
5-[(4-methylphenyl)methylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589040
5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 51858787
5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 16646528
5-[(2-chlorophenyl)methylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589045
5-(4-methoxyanilino)-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589068
2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile
CID 16646436
5-(azepan-1-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589071
2-(4-tert-butylphenyl)-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile
CID 2010643
5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 16646514
5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile
CID 16646379
2-(4-chlorophenyl)-5-(3-methylpiperidin-1-yl)sulfonyl-1,3-oxazole-4-carbonitrile
CID 139582251

Frequently Asked Questions

What is the IUPAC name of 5-[3-(diethylamino)propylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[3-(diethylamino)propylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile (CID 51858803) is 5-[3-(diethylamino)propylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(diethylamino)propylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[3-(diethylamino)propylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile is CCN(CC)CCCNc1oc(-c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)nc1C#N.
What is the InChIKey of 5-[3-(diethylamino)propylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is FGKQHORFGGUGBC-GOSISDBHSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-4-27(5-2)14-7-13-25-23-21(16-24)26-22(31-23)19-9-11-20(12-10-19)32(29,30)28-15-6-8-18(3)17-28/h9-12,18,25H,4-8,13-15,17H2,1-3H3/t18-/m1/s1.
What are the key properties of 5-[3-(diethylamino)propylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile?
5-[3-(diethylamino)propylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 459.62 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(diethylamino)propylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 51858803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).