4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1,2-oxazole-3-carboxamide

C25H27N5O4 — CID 19490653

IUPAC4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1,2-oxazole-3-carboxamide
SMILESCc1cccc(OCc2c(C(=O)Nc3ccc(N4CCCCC4)c4nonc34)noc2C)c1C
InChIInChI=1S/C25H27N5O4/c1-15-8-7-9-21(16(15)2)32-14-18-17(3)33-27-22(18)25(31)26-19-10-11-20(24-23(19)28-34-29-24)30-12-5-4-6-13-30/h7-11H,4-6,12-14H2,1-3H3,(H,26,31)
InChIKeyLKLWKYGTCWLLCA-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.96
Rot. Bonds6

About 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1,2-oxazole-3-carboxamide

4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1,2-oxazole-3-carboxamide (PubChem CID 19490653) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1,2-oxazole-3-carboxamide
PubChem CID19490653
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1,2-oxazole-3-carboxamide
SMILESCc1cccc(OCc2c(C(=O)Nc3ccc(N4CCCCC4)c4nonc34)noc2C)c1C
InChIInChI=1S/C25H27N5O4/c1-15-8-7-9-21(16(15)2)32-14-18-17(3)33-27-22(18)25(31)26-19-10-11-20(24-23(19)28-34-29-24)30-12-5-4-6-13-30/h7-11H,4-6,12-14H2,1-3H3,(H,26,31)
InChIKeyLKLWKYGTCWLLCA-UHFFFAOYSA-N
XLogP4.96
TPSA106.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(2,3-dimethylphenoxy)methyl]-N-(1,3-dimethylpyrazol-4-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19490652
N-(2,4-dichlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490378
4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19490391
4-[(2,3-dimethylphenoxy)methyl]-N-(2-methoxyethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19490600
4-[(2,3-dimethylphenoxy)methyl]-N-(4-ethylphenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19490449
4-[(2,3-dimethylphenoxy)methyl]-N-(3-methoxyphenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19490451
4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19490517
N-[2-(difluoromethoxy)-5-methylphenyl]-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490554
N-(2,4-difluorophenyl)-5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19442939
4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[3-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19490520
4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)-1,2-oxazole-3-carboxamide
CID 19490574
N-(1-benzyl-1,2,4-triazol-3-yl)-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490591

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1,2-oxazole-3-carboxamide (CID 19490653) is 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1,2-oxazole-3-carboxamide is Cc1cccc(OCc2c(C(=O)Nc3ccc(N4CCCCC4)c4nonc34)noc2C)c1C.
What is the InChIKey of 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is LKLWKYGTCWLLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-15-8-7-9-21(16(15)2)32-14-18-17(3)33-27-22(18)25(31)26-19-10-11-20(24-23(19)28-34-29-24)30-12-5-4-6-13-30/h7-11H,4-6,12-14H2,1-3H3,(H,26,31).
What are the key properties of 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1,2-oxazole-3-carboxamide?
4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19490653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).