N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]-2,6-dimethylbenzamide

C23H25N3O2 — CID 118289578

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]-2,6-dimethylbenzamide
SMILESCc1cccc(C)c1C(=O)NCC(c1cnco1)N1CCc2ccccc2C1
InChIInChI=1S/C23H25N3O2/c1-16-6-5-7-17(2)22(16)23(27)25-12-20(21-13-24-15-28-21)26-11-10-18-8-3-4-9-19(18)14-26/h3-9,13,15,20H,10-12,14H2,1-2H3,(H,25,27)
InChIKeyTVMYGHOXWVPSGT-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.82
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]-2,6-dimethylbenzamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]-2,6-dimethylbenzamide (PubChem CID 118289578) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]-2,6-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]-2,6-dimethylbenzamide
PubChem CID118289578
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]-2,6-dimethylbenzamide
SMILESCc1cccc(C)c1C(=O)NCC(c1cnco1)N1CCc2ccccc2C1
InChIInChI=1S/C23H25N3O2/c1-16-6-5-7-17(2)22(16)23(27)25-12-20(21-13-24-15-28-21)26-11-10-18-8-3-4-9-19(18)14-26/h3-9,13,15,20H,10-12,14H2,1-2H3,(H,25,27)
InChIKeyTVMYGHOXWVPSGT-UHFFFAOYSA-N
XLogP3.82
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]-2,6-dimethylbenzamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]-2,6-dimethylbenzamide (CID 118289578) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]-2,6-dimethylbenzamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]-2,6-dimethylbenzamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]-2,6-dimethylbenzamide is Cc1cccc(C)c1C(=O)NCC(c1cnco1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]-2,6-dimethylbenzamide?
The InChIKey is TVMYGHOXWVPSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-16-6-5-7-17(2)22(16)23(27)25-12-20(21-13-24-15-28-21)26-11-10-18-8-3-4-9-19(18)14-26/h3-9,13,15,20H,10-12,14H2,1-2H3,(H,25,27).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]-2,6-dimethylbenzamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]-2,6-dimethylbenzamide has a molecular weight of 375.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]-2,6-dimethylbenzamide is sourced from PubChem (CID 118289578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).