3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidin-3-yl]methanone

C25H28N4O4S — CID 92726850

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidin-3-yl]methanone
SMILESCc1nc(-c2ccc(C)c(S(=O)(=O)N3CCC[C@H](C(=O)N4CCc5ccccc5C4)C3)c2)no1
InChIInChI=1S/C25H28N4O4S/c1-17-9-10-20(24-26-18(2)33-27-24)14-23(17)34(31,32)29-12-5-8-22(16-29)25(30)28-13-11-19-6-3-4-7-21(19)15-28/h3-4,6-7,9-10,14,22H,5,8,11-13,15-16H2,1-2H3/t22-/m0/s1
InChIKeySTAOFJKGTAYCNY-QFIPXVFZSA-N
MW480.59 g/mol
LogP3.34
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidin-3-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidin-3-yl]methanone (PubChem CID 92726850) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidin-3-yl]methanone
PubChem CID92726850
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidin-3-yl]methanone
SMILESCc1nc(-c2ccc(C)c(S(=O)(=O)N3CCC[C@H](C(=O)N4CCc5ccccc5C4)C3)c2)no1
InChIInChI=1S/C25H28N4O4S/c1-17-9-10-20(24-26-18(2)33-27-24)14-23(17)34(31,32)29-12-5-8-22(16-29)25(30)28-13-11-19-6-3-4-7-21(19)15-28/h3-4,6-7,9-10,14,22H,5,8,11-13,15-16H2,1-2H3/t22-/m0/s1
InChIKeySTAOFJKGTAYCNY-QFIPXVFZSA-N
XLogP3.34
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidin-3-yl]methanone with MolForge

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Related Compounds

(3R)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-phenylpiperidine-3-carboxamide
CID 92726855
(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92731305
3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone
CID 93075617
N-(2,3-dimethylphenyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 46366092
(3R)-N-[(2-methoxyphenyl)methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 92502551
N-(2-ethoxyphenyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 46366107
1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 50808353
N-[(3-methoxyphenyl)methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 46366103
(3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92731247
(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 92731324
(3S)-N-(2-chloro-4-fluorophenyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 92726854
1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 92715052

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidin-3-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidin-3-yl]methanone (CID 92726850) is 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidin-3-yl]methanone is Cc1nc(-c2ccc(C)c(S(=O)(=O)N3CCC[C@H](C(=O)N4CCc5ccccc5C4)C3)c2)no1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidin-3-yl]methanone?
The InChIKey is STAOFJKGTAYCNY-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-17-9-10-20(24-26-18(2)33-27-24)14-23(17)34(31,32)29-12-5-8-22(16-29)25(30)28-13-11-19-6-3-4-7-21(19)15-28/h3-4,6-7,9-10,14,22H,5,8,11-13,15-16H2,1-2H3/t22-/m0/s1.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidin-3-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidin-3-yl]methanone has a molecular weight of 480.59 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 92726850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).