2,2-dichloro-N-[3-[3-(2-chloro-6-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide

C21H20Cl3N3O3 — CID 11213533

IUPAC2,2-dichloro-N-[3-[3-(2-chloro-6-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide
SMILESO=C(Nc1cccc(C2CC(c3c(Cl)cccc3N3CCOCC3)=NO2)c1)C(Cl)Cl
InChIInChI=1S/C21H20Cl3N3O3/c22-15-5-2-6-17(27-7-9-29-10-8-27)19(15)16-12-18(30-26-16)13-3-1-4-14(11-13)25-21(28)20(23)24/h1-6,11,18,20H,7-10,12H2,(H,25,28)
InChIKeyDSPWSHLZDCIQNO-UHFFFAOYSA-N
MW468.77 g/mol
LogP4.78
Rot. Bonds5

About 2,2-dichloro-N-[3-[3-(2-chloro-6-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide

2,2-dichloro-N-[3-[3-(2-chloro-6-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide (PubChem CID 11213533) has the molecular formula C21H20Cl3N3O3 and a molecular weight of 468.77 g/mol. Its IUPAC name is 2,2-dichloro-N-[3-[3-(2-chloro-6-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[3-[3-(2-chloro-6-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide
PubChem CID11213533
Molecular FormulaC21H20Cl3N3O3
Molecular Weight468.77 g/mol
Exact Mass467.06
IUPAC Name2,2-dichloro-N-[3-[3-(2-chloro-6-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide
SMILESO=C(Nc1cccc(C2CC(c3c(Cl)cccc3N3CCOCC3)=NO2)c1)C(Cl)Cl
InChIInChI=1S/C21H20Cl3N3O3/c22-15-5-2-6-17(27-7-9-29-10-8-27)19(15)16-12-18(30-26-16)13-3-1-4-14(11-13)25-21(28)20(23)24/h1-6,11,18,20H,7-10,12H2,(H,25,28)
InChIKeyDSPWSHLZDCIQNO-UHFFFAOYSA-N
XLogP4.78
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.77
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-N-[3-[3-[2-chloro-6-(4-pyridin-3-ylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide
CID 11489645
1-(3-chlorophenyl)-3-[(2-morpholin-4-ylphenyl)methyl]urea
CID 47829113
(2R)-N-(3-chlorophenyl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]propanamide
CID 26381467
2,2-dichloro-N-[4-[2-[2-morpholin-4-yl-6-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]phenyl]acetamide
CID 10323705
2,2-dichloro-N-[3-[3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]-1,2-oxazol-5-yl]phenyl]acetamide
CID 3007268
N-[3-[(2S,3aS,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2,2-dichloroacetamide
CID 11903343
N-(3-fluorophenyl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]propanamide
CID 42888083
(2R)-2-chloro-N-(4-methyl-3-morpholin-4-ylphenyl)propanamide
CID 51670668
N-(3-chloro-4-methoxyphenyl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]propanamide
CID 17491927
(2S)-N-[3-(carbamoylamino)phenyl]-2-(2,4-dichlorophenyl)-2-morpholin-4-ylacetamide
CID 97217806
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide
CID 2562903
(2S)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-N-phenylpropanamide
CID 26381814

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[3-[3-(2-chloro-6-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide?
The IUPAC name of 2,2-dichloro-N-[3-[3-(2-chloro-6-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide (CID 11213533) is 2,2-dichloro-N-[3-[3-(2-chloro-6-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[3-[3-(2-chloro-6-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[3-[3-(2-chloro-6-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide is O=C(Nc1cccc(C2CC(c3c(Cl)cccc3N3CCOCC3)=NO2)c1)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[3-[3-(2-chloro-6-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide?
The InChIKey is DSPWSHLZDCIQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3N3O3/c22-15-5-2-6-17(27-7-9-29-10-8-27)19(15)16-12-18(30-26-16)13-3-1-4-14(11-13)25-21(28)20(23)24/h1-6,11,18,20H,7-10,12H2,(H,25,28).
What are the key properties of 2,2-dichloro-N-[3-[3-(2-chloro-6-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide?
2,2-dichloro-N-[3-[3-(2-chloro-6-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide has a molecular weight of 468.77 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[3-[3-(2-chloro-6-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide is sourced from PubChem (CID 11213533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).