2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile

C23H33N5O3S — CID 16646438

IUPAC2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile
SMILESCCN(CC)CCCNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N
InChIInChI=1S/C23H33N5O3S/c1-3-27(4-2)15-9-14-25-23-21(18-24)26-22(31-23)19-10-12-20(13-11-19)32(29,30)28-16-7-5-6-8-17-28/h10-13,25H,3-9,14-17H2,1-2H3
InChIKeyCQWRNKPVMHWXKF-UHFFFAOYSA-N
MW459.62 g/mol
LogP3.92
Rot. Bonds10

About 2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile

2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile (PubChem CID 16646438) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile
PubChem CID16646438
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile
SMILESCCN(CC)CCCNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N
InChIInChI=1S/C23H33N5O3S/c1-3-27(4-2)15-9-14-25-23-21(18-24)26-22(31-23)19-10-12-20(13-11-19)32(29,30)28-16-7-5-6-8-17-28/h10-13,25H,3-9,14-17H2,1-2H3
InChIKeyCQWRNKPVMHWXKF-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
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

5-[3-(diethylamino)propylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 51858803
2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile
CID 16646436
5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile
CID 16646379
2-(4-tert-butylphenyl)-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile
CID 2010643
5-(oxolan-2-ylmethylamino)-2-(4-piperidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile
CID 16646289
5-(3-imidazol-1-ylpropylamino)-2-(4-morpholin-4-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile
CID 16646329
5-[(2-chlorophenyl)methylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589045
5-[(4-methylphenyl)methylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589040
4-[4-cyano-5-(2-methoxyethylamino)-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 16646235
5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 16646528
5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 51858787
4-[4-cyano-5-(2-methoxyethylamino)-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
CID 16646185

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile (CID 16646438) is 2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile is CCN(CC)CCCNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile?
The InChIKey is CQWRNKPVMHWXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-3-27(4-2)15-9-14-25-23-21(18-24)26-22(31-23)19-10-12-20(13-11-19)32(29,30)28-16-7-5-6-8-17-28/h10-13,25H,3-9,14-17H2,1-2H3.
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile?
2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile has a molecular weight of 459.62 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16646438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).