5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[3-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)propoxy]phenyl]methyl]pyridin-2-one

C25H31N5O3 — CID 171638947

IUPAC5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[3-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)propoxy]phenyl]methyl]pyridin-2-one
SMILESCc1noc(C)c1-c1ccc(=O)n(Cc2cccc(OCCCC3=CN(C(C)C)NN3)c2)c1
InChIInChI=1S/C25H31N5O3/c1-17(2)30-16-22(26-28-30)8-6-12-32-23-9-5-7-20(13-23)14-29-15-21(10-11-24(29)31)25-18(3)27-33-19(25)4/h5,7,9-11,13,15-17,26,28H,6,8,12,14H2,1-4H3
InChIKeyAWPLQFVGMKEQGI-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.90
Rot. Bonds9

About 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[3-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)propoxy]phenyl]methyl]pyridin-2-one

5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[3-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)propoxy]phenyl]methyl]pyridin-2-one (PubChem CID 171638947) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[3-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)propoxy]phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[3-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)propoxy]phenyl]methyl]pyridin-2-one
PubChem CID171638947
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[3-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)propoxy]phenyl]methyl]pyridin-2-one
SMILESCc1noc(C)c1-c1ccc(=O)n(Cc2cccc(OCCCC3=CN(C(C)C)NN3)c2)c1
InChIInChI=1S/C25H31N5O3/c1-17(2)30-16-22(26-28-30)8-6-12-32-23-9-5-7-20(13-23)14-29-15-21(10-11-24(29)31)25-18(3)27-33-19(25)4/h5,7,9-11,13,15-17,26,28H,6,8,12,14H2,1-4H3
InChIKeyAWPLQFVGMKEQGI-UHFFFAOYSA-N
XLogP3.90
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(quinoxalin-6-ylmethyl)pyridin-2-one
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CID 167539274
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CID 76684731
1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one
CID 73332715
1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-[4-(2-methoxyethylsulfonyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one
CID 73331081
5-[5-(1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-1-[[3-(2-methoxyethoxy)phenyl]methyl]pyridin-2-one
CID 73331369
1-benzyl-3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-one
CID 90234436
1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)pyridin-2-one
CID 90234589
1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-[4-(methylaminosulfanyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one
CID 144580615
5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(piperidin-4-ylmethyl)pyridin-2-one;hydrochloride
CID 90235203
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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[3-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)propoxy]phenyl]methyl]pyridin-2-one?
The IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[3-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)propoxy]phenyl]methyl]pyridin-2-one (CID 171638947) is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[3-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)propoxy]phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[3-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)propoxy]phenyl]methyl]pyridin-2-one?
The canonical SMILES for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[3-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)propoxy]phenyl]methyl]pyridin-2-one is Cc1noc(C)c1-c1ccc(=O)n(Cc2cccc(OCCCC3=CN(C(C)C)NN3)c2)c1.
What is the InChIKey of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[3-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)propoxy]phenyl]methyl]pyridin-2-one?
The InChIKey is AWPLQFVGMKEQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-17(2)30-16-22(26-28-30)8-6-12-32-23-9-5-7-20(13-23)14-29-15-21(10-11-24(29)31)25-18(3)27-33-19(25)4/h5,7,9-11,13,15-17,26,28H,6,8,12,14H2,1-4H3.
What are the key properties of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[3-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)propoxy]phenyl]methyl]pyridin-2-one?
5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[3-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)propoxy]phenyl]methyl]pyridin-2-one has a molecular weight of 449.56 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[3-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)propoxy]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 171638947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).