2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile

C22H20N4O3S — CID 16646600

IUPAC2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
SMILESC=CCNc1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N
InChIInChI=1S/C22H20N4O3S/c1-2-12-24-22-20(14-23)25-21(29-22)17-7-9-19(10-8-17)30(27,28)26-13-11-16-5-3-4-6-18(16)15-26/h2-10,24H,1,11-13,15H2
InChIKeyJSZYVYCGKZYXNM-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.56
Rot. Bonds6

About 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile

2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 16646600) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
PubChem CID16646600
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
SMILESC=CCNc1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N
InChIInChI=1S/C22H20N4O3S/c1-2-12-24-22-20(14-23)25-21(29-22)17-7-9-19(10-8-17)30(27,28)26-13-11-16-5-3-4-6-18(16)15-26/h2-10,24H,1,11-13,15H2
InChIKeyJSZYVYCGKZYXNM-UHFFFAOYSA-N
XLogP3.56
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[2-(4-methoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile
CID 16646577
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
CID 16646592
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 16646562
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(dimethylamino)-1,3-oxazole-4-carbonitrile
CID 16646594
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 51858840
5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile
CID 16646575
2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile
CID 16646436
2-(4-methoxyphenyl)-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 2941177
2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile
CID 16646438
5-(oxolan-2-ylmethylamino)-2-(4-piperidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile
CID 16646289
5-[(2-chlorophenyl)methylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589045
5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile
CID 16646379

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile (CID 16646600) is 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile is C=CCNc1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is JSZYVYCGKZYXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-2-12-24-22-20(14-23)25-21(29-22)17-7-9-19(10-8-17)30(27,28)26-13-11-16-5-3-4-6-18(16)15-26/h2-10,24H,1,11-13,15H2.
What are the key properties of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile?
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 420.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16646600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).