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

C26H28N4O3S — CID 51858840

IUPAC2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESC[C@H]1C[C@H](C)CN(c2oc(-c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2C#N)C1
InChIInChI=1S/C26H28N4O3S/c1-18-13-19(2)16-29(15-18)26-24(14-27)28-25(33-26)21-7-9-23(10-8-21)34(31,32)30-12-11-20-5-3-4-6-22(20)17-30/h3-10,18-19H,11-13,15-17H2,1-2H3/t18-,19-/m0/s1
InChIKeySCDYBQAAZWCZHO-OALUTQOASA-N
MW476.60 g/mol
LogP4.44
Rot. Bonds4

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

2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 51858840) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID51858840
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESC[C@H]1C[C@H](C)CN(c2oc(-c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2C#N)C1
InChIInChI=1S/C26H28N4O3S/c1-18-13-19(2)16-29(15-18)26-24(14-27)28-25(33-26)21-7-9-23(10-8-21)34(31,32)30-12-11-20-5-3-4-6-22(20)17-30/h3-10,18-19H,11-13,15-17H2,1-2H3/t18-,19-/m0/s1
InChIKeySCDYBQAAZWCZHO-OALUTQOASA-N
XLogP4.44
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.44
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
5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 51858747
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 51858746
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-(dimethylamino)-1,3-oxazole-4-carbonitrile
CID 16646594
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-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
CID 16646592
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile
CID 950365
5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 16646514
5-(azepan-1-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589071
2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 935733
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[2-(4-methoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile
CID 16646577

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 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) is 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile is C[C@H]1C[C@H](C)CN(c2oc(-c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2C#N)C1.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is SCDYBQAAZWCZHO-OALUTQOASA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-18-13-19(2)16-29(15-18)26-24(14-27)28-25(33-26)21-7-9-23(10-8-21)34(31,32)30-12-11-20-5-3-4-6-22(20)17-30/h3-10,18-19H,11-13,15-17H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile?
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 476.60 g/mol, XLogP of 4.44, 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-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 51858840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).