N-[2-[2-[3-[4-(4-ethenyl-3-methylphenyl)-4-nitrosopiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]phenyl]ethyl]acetamide

C28H32N4O3 — CID 90860696

IUPACN-[2-[2-[3-[4-(4-ethenyl-3-methylphenyl)-4-nitrosopiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
SMILESC=Cc1ccc(C2(N=O)CCNCC2c2noc(-c3ccccc3CCNC(C)=O)c2C)cc1C
InChIInChI=1S/C28H32N4O3/c1-5-21-10-11-23(16-18(21)2)28(32-34)13-15-29-17-25(28)26-19(3)27(35-31-26)24-9-7-6-8-22(24)12-14-30-20(4)33/h5-11,16,25,29H,1,12-15,17H2,2-4H3,(H,30,33)
InChIKeyZMJAUINTPVGJDC-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.02
Rot. Bonds8

About N-[2-[2-[3-[4-(4-ethenyl-3-methylphenyl)-4-nitrosopiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]phenyl]ethyl]acetamide

N-[2-[2-[3-[4-(4-ethenyl-3-methylphenyl)-4-nitrosopiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]phenyl]ethyl]acetamide (PubChem CID 90860696) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[2-[2-[3-[4-(4-ethenyl-3-methylphenyl)-4-nitrosopiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[3-[4-(4-ethenyl-3-methylphenyl)-4-nitrosopiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
PubChem CID90860696
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC NameN-[2-[2-[3-[4-(4-ethenyl-3-methylphenyl)-4-nitrosopiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
SMILESC=Cc1ccc(C2(N=O)CCNCC2c2noc(-c3ccccc3CCNC(C)=O)c2C)cc1C
InChIInChI=1S/C28H32N4O3/c1-5-21-10-11-23(16-18(21)2)28(32-34)13-15-29-17-25(28)26-19(3)27(35-31-26)24-9-7-6-8-22(24)12-14-30-20(4)33/h5-11,16,25,29H,1,12-15,17H2,2-4H3,(H,30,33)
InChIKeyZMJAUINTPVGJDC-UHFFFAOYSA-N
XLogP5.02
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride
CID 173012186
N-[2-[2-[3-[4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]-5-fluorophenyl]ethyl]acetamide
CID 91167678
N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-fluoropiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
CID 46932233
N-[2-[2-[4-acetyl-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
CID 46932235
N-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
CID 123608492
N-[2-[2-[4-(5,6-difluoro-1-hydroxyspiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl)-3-methylphenyl]phenyl]ethyl]acetamide
CID 123465404
N-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide
CID 52934690
N-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide
CID 66724229
(3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 66724159
4-methyl-N-[2-(2-methylphenyl)ethyl]piperidine-4-carboxamide
CID 79749001
N-[2-[2-(2-formylphenoxy)phenyl]ethyl]acetamide
CID 59447876
N-(2-benzo[e][1]benzofuran-4-ylethyl)acetamide
CID 70294413

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[4-(4-ethenyl-3-methylphenyl)-4-nitrosopiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[3-[4-(4-ethenyl-3-methylphenyl)-4-nitrosopiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]phenyl]ethyl]acetamide (CID 90860696) is N-[2-[2-[3-[4-(4-ethenyl-3-methylphenyl)-4-nitrosopiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[3-[4-(4-ethenyl-3-methylphenyl)-4-nitrosopiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[3-[4-(4-ethenyl-3-methylphenyl)-4-nitrosopiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]phenyl]ethyl]acetamide is C=Cc1ccc(C2(N=O)CCNCC2c2noc(-c3ccccc3CCNC(C)=O)c2C)cc1C.
What is the InChIKey of N-[2-[2-[3-[4-(4-ethenyl-3-methylphenyl)-4-nitrosopiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]phenyl]ethyl]acetamide?
The InChIKey is ZMJAUINTPVGJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-5-21-10-11-23(16-18(21)2)28(32-34)13-15-29-17-25(28)26-19(3)27(35-31-26)24-9-7-6-8-22(24)12-14-30-20(4)33/h5-11,16,25,29H,1,12-15,17H2,2-4H3,(H,30,33).
What are the key properties of N-[2-[2-[3-[4-(4-ethenyl-3-methylphenyl)-4-nitrosopiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]phenyl]ethyl]acetamide?
N-[2-[2-[3-[4-(4-ethenyl-3-methylphenyl)-4-nitrosopiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]phenyl]ethyl]acetamide has a molecular weight of 472.59 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-[4-(4-ethenyl-3-methylphenyl)-4-nitrosopiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 90860696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).