3-[3-[4-[2-methyl-4-(2-nitrosopropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide

C23H27N3O5S — CID 134591580

IUPAC3-[3-[4-[2-methyl-4-(2-nitrosopropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide
SMILESCc1cc(CC(C)N=O)ccc1-c1ccc(C2=NOC(CC(C(N)=O)S(C)(=O)=O)C2)cc1
InChIInChI=1S/C23H27N3O5S/c1-14-10-16(11-15(2)25-28)4-9-20(14)17-5-7-18(8-6-17)21-12-19(31-26-21)13-22(23(24)27)32(3,29)30/h4-10,15,19,22H,11-13H2,1-3H3,(H2,24,27)
InChIKeyXDSPIDCQJSASFF-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.14
Rot. Bonds9

About 3-[3-[4-[2-methyl-4-(2-nitrosopropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide

3-[3-[4-[2-methyl-4-(2-nitrosopropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide (PubChem CID 134591580) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-[3-[4-[2-methyl-4-(2-nitrosopropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[3-[4-[2-methyl-4-(2-nitrosopropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide
PubChem CID134591580
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name3-[3-[4-[2-methyl-4-(2-nitrosopropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide
SMILESCc1cc(CC(C)N=O)ccc1-c1ccc(C2=NOC(CC(C(N)=O)S(C)(=O)=O)C2)cc1
InChIInChI=1S/C23H27N3O5S/c1-14-10-16(11-15(2)25-28)4-9-20(14)17-5-7-18(8-6-17)21-12-19(31-26-21)13-22(23(24)27)32(3,29)30/h4-10,15,19,22H,11-13H2,1-3H3,(H2,24,27)
InChIKeyXDSPIDCQJSASFF-UHFFFAOYSA-N
XLogP3.14
TPSA128.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[4-[2-fluoro-4-(2-hydroxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide
CID 144951979
N-hydroxy-3-[(5R)-3-[4-[4-(hydroxymethyl)-2-methylphenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide
CID 130279492
(2R)-1-(hydroxyamino)-3-[(5R)-3-[4-[4-[(2R)-2-hydroxypropyl]-2-methylphenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropan-1-ol
CID 129082316
ethyl 3-[3-[4-(1-fluoroprop-1-enyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate
CID 123977222
2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 82295766
[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 95348459
2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile
CID 144951918
N-hydroxy-3-[3-[4-[4-(3-hydroxy-2-methoxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118469241
ethyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[(E)-prop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478468
ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478475
N-methyl-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 42789312
[3-[4-(1-methoxyethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 145467792

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-methyl-4-(2-nitrosopropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide?
The IUPAC name of 3-[3-[4-[2-methyl-4-(2-nitrosopropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide (CID 134591580) is 3-[3-[4-[2-methyl-4-(2-nitrosopropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide.
What is the SMILES notation for 3-[3-[4-[2-methyl-4-(2-nitrosopropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide?
The canonical SMILES for 3-[3-[4-[2-methyl-4-(2-nitrosopropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide is Cc1cc(CC(C)N=O)ccc1-c1ccc(C2=NOC(CC(C(N)=O)S(C)(=O)=O)C2)cc1.
What is the InChIKey of 3-[3-[4-[2-methyl-4-(2-nitrosopropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide?
The InChIKey is XDSPIDCQJSASFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-14-10-16(11-15(2)25-28)4-9-20(14)17-5-7-18(8-6-17)21-12-19(31-26-21)13-22(23(24)27)32(3,29)30/h4-10,15,19,22H,11-13H2,1-3H3,(H2,24,27).
What are the key properties of 3-[3-[4-[2-methyl-4-(2-nitrosopropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide?
3-[3-[4-[2-methyl-4-(2-nitrosopropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide has a molecular weight of 457.55 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-methyl-4-(2-nitrosopropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 134591580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).