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

C26H22N4O4S — CID 16646592

IUPAC2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2C#N)cc1
InChIInChI=1S/C26H22N4O4S/c1-33-22-10-8-21(9-11-22)28-26-24(16-27)29-25(34-26)19-6-12-23(13-7-19)35(31,32)30-15-14-18-4-2-3-5-20(18)17-30/h2-13,28H,14-15,17H2,1H3
InChIKeyWYPZJQCPVCDLGK-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.71
Rot. Bonds6

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

2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile (PubChem CID 16646592) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
PubChem CID16646592
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Name2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2C#N)cc1
InChIInChI=1S/C26H22N4O4S/c1-33-22-10-8-21(9-11-22)28-26-24(16-27)29-25(34-26)19-6-12-23(13-7-19)35(31,32)30-15-14-18-4-2-3-5-20(18)17-30/h2-13,28H,14-15,17H2,1H3
InChIKeyWYPZJQCPVCDLGK-UHFFFAOYSA-N
XLogP4.71
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
5-(4-methoxyanilino)-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589068
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 16646600
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-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 16646562
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
2-(4-methoxyphenyl)-5-(4-methylanilino)-1,3-oxazole-4-carbonitrile
CID 23736098
2-(4-tert-butylphenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
CID 18822695
5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile
CID 16646575
5-(1,3-benzodioxol-5-ylamino)-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 2372875
5-(4-ethoxyanilino)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 892137
4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-2,5-dimethyl-1,3-oxazole
CID 110410978

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile (CID 16646592) is 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile is COc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2C#N)cc1.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile?
The InChIKey is WYPZJQCPVCDLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-33-22-10-8-21(9-11-22)28-26-24(16-27)29-25(34-26)19-6-12-23(13-7-19)35(31,32)30-15-14-18-4-2-3-5-20(18)17-30/h2-13,28H,14-15,17H2,1H3.
What are the key properties of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile?
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile has a molecular weight of 486.55 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16646592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).