3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methanone

C20H25N3O4S — CID 5308834

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C20H25N3O4S/c1-14-19(15(2)27-21-14)28(25,26)23-10-5-8-18(13-23)20(24)22-11-9-16-6-3-4-7-17(16)12-22/h3-4,6-7,18H,5,8-13H2,1-2H3
InChIKeyZUUOGTXSCLMCQX-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.28
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methanone (PubChem CID 5308834) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methanone
PubChem CID5308834
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C20H25N3O4S/c1-14-19(15(2)27-21-14)28(25,26)23-10-5-8-18(13-23)20(24)22-11-9-16-6-3-4-7-17(16)12-22/h3-4,6-7,18H,5,8-13H2,1-2H3
InChIKeyZUUOGTXSCLMCQX-UHFFFAOYSA-N
XLogP2.28
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methanone (CID 5308834) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methanone is Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methanone?
The InChIKey is ZUUOGTXSCLMCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-14-19(15(2)27-21-14)28(25,26)23-10-5-8-18(13-23)20(24)22-11-9-16-6-3-4-7-17(16)12-22/h3-4,6-7,18H,5,8-13H2,1-2H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methanone has a molecular weight of 403.50 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methanone is sourced from PubChem (CID 5308834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).