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

C24H24N4O3S — CID 16646562

IUPAC2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1N1CCCCC1
InChIInChI=1S/C24H24N4O3S/c25-16-22-24(27-13-4-1-5-14-27)31-23(26-22)19-8-10-21(11-9-19)32(29,30)28-15-12-18-6-2-3-7-20(18)17-28/h2-3,6-11H,1,4-5,12-15,17H2
InChIKeyKTETTYIKOICDIV-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.95
Rot. Bonds4

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

2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile (PubChem CID 16646562) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
PubChem CID16646562
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1N1CCCCC1
InChIInChI=1S/C24H24N4O3S/c25-16-22-24(27-13-4-1-5-14-27)31-23(26-22)19-8-10-21(11-9-19)32(29,30)28-15-12-18-6-2-3-7-20(18)17-28/h2-3,6-11H,1,4-5,12-15,17H2
InChIKeyKTETTYIKOICDIV-UHFFFAOYSA-N
XLogP3.95
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile (CID 16646562) is 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1N1CCCCC1.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile?
The InChIKey is KTETTYIKOICDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c25-16-22-24(27-13-4-1-5-14-27)31-23(26-22)19-8-10-21(11-9-19)32(29,30)28-15-12-18-6-2-3-7-20(18)17-28/h2-3,6-11H,1,4-5,12-15,17H2.
What are the key properties of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile?
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile has a molecular weight of 448.55 g/mol, XLogP of 3.95, 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-piperidin-1-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16646562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).