3-(1-cyanoethyl)-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]benzamide

C26H26N4O4 — CID 139518784

IUPAC3-(1-cyanoethyl)-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)C#N)c2)cc1OC1CCN(C(=O)c2ccno2)CC1
InChIInChI=1S/C26H26N4O4/c1-17-6-7-21(29-25(31)20-5-3-4-19(14-20)18(2)16-27)15-24(17)33-22-9-12-30(13-10-22)26(32)23-8-11-28-34-23/h3-8,11,14-15,18,22H,9-10,12-13H2,1-2H3,(H,29,31)
InChIKeyDPZGHTCIRWZUDC-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.55
Rot. Bonds6

About 3-(1-cyanoethyl)-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]benzamide

3-(1-cyanoethyl)-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]benzamide (PubChem CID 139518784) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-(1-cyanoethyl)-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]benzamide.

Molecular Properties

Compound Name3-(1-cyanoethyl)-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]benzamide
PubChem CID139518784
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name3-(1-cyanoethyl)-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)C#N)c2)cc1OC1CCN(C(=O)c2ccno2)CC1
InChIInChI=1S/C26H26N4O4/c1-17-6-7-21(29-25(31)20-5-3-4-19(14-20)18(2)16-27)15-24(17)33-22-9-12-30(13-10-22)26(32)23-8-11-28-34-23/h3-8,11,14-15,18,22H,9-10,12-13H2,1-2H3,(H,29,31)
InChIKeyDPZGHTCIRWZUDC-UHFFFAOYSA-N
XLogP4.55
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxyphenyl]benzamide
CID 139518756
N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 127044443
N-[4-methyl-3-[1-[6-(methylamino)pyridine-3-carbonyl]piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 137467019
4,4-difluoro-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]cyclohexane-1-carboxamide
CID 139518773
[4-[2-methyl-5-(methylamino)phenoxy]piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 137466986
[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 121017545
[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 71799430
1,2-oxazol-5-yl-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617084
N-(3,4-dimethoxyphenyl)-3-(4-methylpiperidine-1-carbonyl)benzamide
CID 109052372
N-[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
CID 44526173
N-[2-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-oxoethyl]benzamide
CID 60574366
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide
CID 11955247

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanoethyl)-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]benzamide?
The IUPAC name of 3-(1-cyanoethyl)-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]benzamide (CID 139518784) is 3-(1-cyanoethyl)-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]benzamide.
What is the SMILES notation for 3-(1-cyanoethyl)-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]benzamide?
The canonical SMILES for 3-(1-cyanoethyl)-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]benzamide is Cc1ccc(NC(=O)c2cccc(C(C)C#N)c2)cc1OC1CCN(C(=O)c2ccno2)CC1.
What is the InChIKey of 3-(1-cyanoethyl)-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]benzamide?
The InChIKey is DPZGHTCIRWZUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-17-6-7-21(29-25(31)20-5-3-4-19(14-20)18(2)16-27)15-24(17)33-22-9-12-30(13-10-22)26(32)23-8-11-28-34-23/h3-8,11,14-15,18,22H,9-10,12-13H2,1-2H3,(H,29,31).
What are the key properties of 3-(1-cyanoethyl)-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]benzamide?
3-(1-cyanoethyl)-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]benzamide has a molecular weight of 458.52 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanoethyl)-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]benzamide is sourced from PubChem (CID 139518784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).