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

C21H20N4O3S — CID 16646594

IUPAC2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(dimethylamino)-1,3-oxazole-4-carbonitrile
SMILESCN(C)c1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N
InChIInChI=1S/C21H20N4O3S/c1-24(2)21-19(13-22)23-20(28-21)16-7-9-18(10-8-16)29(26,27)25-12-11-15-5-3-4-6-17(15)14-25/h3-10H,11-12,14H2,1-2H3
InChIKeyGUIMRFCYKUUCBN-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.03
Rot. Bonds4

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

2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(dimethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 16646594) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(dimethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(dimethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID16646594
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(dimethylamino)-1,3-oxazole-4-carbonitrile
SMILESCN(C)c1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N
InChIInChI=1S/C21H20N4O3S/c1-24(2)21-19(13-22)23-20(28-21)16-7-9-18(10-8-16)29(26,27)25-12-11-15-5-3-4-6-17(15)14-25/h3-10H,11-12,14H2,1-2H3
InChIKeyGUIMRFCYKUUCBN-UHFFFAOYSA-N
XLogP3.03
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 16646600
5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile
CID 16646575
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[2-(4-methoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile
CID 16646577
4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-2,5-dimethyl-1,3-oxazole
CID 110410978
N-(4-cyano-2-phenyl-1,3-oxazol-5-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 154811076
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 44922063
2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile
CID 16646436
4-acetyl-N-(4-cyano-2-phenyl-1,3-oxazol-5-yl)-N-methylbenzenesulfonamide
CID 154811070
2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 808079

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(dimethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(dimethylamino)-1,3-oxazole-4-carbonitrile (CID 16646594) is 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(dimethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(dimethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(dimethylamino)-1,3-oxazole-4-carbonitrile is CN(C)c1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(dimethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is GUIMRFCYKUUCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-24(2)21-19(13-22)23-20(28-21)16-7-9-18(10-8-16)29(26,27)25-12-11-15-5-3-4-6-17(15)14-25/h3-10H,11-12,14H2,1-2H3.
What are the key properties of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(dimethylamino)-1,3-oxazole-4-carbonitrile?
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(dimethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 408.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 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-(dimethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16646594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).