N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide

C24H24N6O3 — CID 45188937

IUPACN-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
SMILESCN1Cc2ccccc2CC1CNC(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1
InChIInChI=1S/C24H24N6O3/c1-29-13-18-5-3-2-4-17(18)10-20(29)12-26-24(31)23-11-22(33-28-23)14-32-21-8-6-19(7-9-21)30-16-25-15-27-30/h2-9,11,15-16,20H,10,12-14H2,1H3,(H,26,31)
InChIKeySFZXGCMVZUZBRM-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.62
Rot. Bonds7

About N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide

N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 45188937) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
PubChem CID45188937
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC NameN-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
SMILESCN1Cc2ccccc2CC1CNC(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1
InChIInChI=1S/C24H24N6O3/c1-29-13-18-5-3-2-4-17(18)10-20(29)12-26-24(31)23-11-22(33-28-23)14-32-21-8-6-19(7-9-21)30-16-25-15-27-30/h2-9,11,15-16,20H,10,12-14H2,1H3,(H,26,31)
InChIKeySFZXGCMVZUZBRM-UHFFFAOYSA-N
XLogP2.62
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1H-inden-2-yl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
CID 56718711
N-(3-hydroxybutyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
CID 56758564
N-(1-phenylcyclopropyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
CID 42113604
N-(1-benzothiophen-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
CID 42510623
N-[(2S)-1-hydroxybutan-2-yl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
CID 95230595
N-[(2R)-1-hydroxybutan-2-yl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
CID 95230596
N-methyl-N-[(3R)-oxolan-3-yl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
CID 42594495
[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
CID 56705321
[(2R)-2-pyridin-2-ylpiperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
CID 25289044
[(3R)-3-(diethylamino)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
CID 42565982
(3-methoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
CID 24790199
(4-pyridin-4-ylpiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
CID 42533021

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide (CID 45188937) is N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide is CN1Cc2ccccc2CC1CNC(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1.
What is the InChIKey of N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is SFZXGCMVZUZBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-29-13-18-5-3-2-4-17(18)10-20(29)12-26-24(31)23-11-22(33-28-23)14-32-21-8-6-19(7-9-21)30-16-25-15-27-30/h2-9,11,15-16,20H,10,12-14H2,1H3,(H,26,31).
What are the key properties of N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide?
N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 444.50 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 45188937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).