3-(2,6-dichlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide

C18H21Cl2N3O3 — CID 2163945

IUPAC3-(2,6-dichlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCCN1CCOCC1
InChIInChI=1S/C18H21Cl2N3O3/c1-12-15(17(22-26-12)16-13(19)4-2-5-14(16)20)18(24)21-6-3-7-23-8-10-25-11-9-23/h2,4-5H,3,6-11H2,1H3,(H,21,24)
InChIKeyKKANMWCMZAHKEQ-UHFFFAOYSA-N
MW398.29 g/mol
LogP3.41
Rot. Bonds6

About 3-(2,6-dichlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide

3-(2,6-dichlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide (PubChem CID 2163945) has the molecular formula C18H21Cl2N3O3 and a molecular weight of 398.29 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide
PubChem CID2163945
Molecular FormulaC18H21Cl2N3O3
Molecular Weight398.29 g/mol
Exact Mass397.10
IUPAC Name3-(2,6-dichlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCCN1CCOCC1
InChIInChI=1S/C18H21Cl2N3O3/c1-12-15(17(22-26-12)16-13(19)4-2-5-14(16)20)18(24)21-6-3-7-23-8-10-25-11-9-23/h2,4-5H,3,6-11H2,1H3,(H,21,24)
InChIKeyKKANMWCMZAHKEQ-UHFFFAOYSA-N
XLogP3.41
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Chlorophenyl)-5-methylisoxazol-4-yl 4-methylpiperazinyl ketone
CID 798832
N-[5-Methyl-3-O-tolyl-isoxazole-4-carboxylic acid amide] boronic acid
CID 2815
N-{[3-(2-Chlorophenyl)-5-Methyl-1,2-Oxazol-4-Yl]carbonyl}glycine
CID 426788
[3-(2-Chloro-phenyl)-5-methyl-isoxazol-4-yl]-piperidin-1-yl-methanone
CID 700029
5-(2-chlorophenyl)-N-[2-(morpholin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 1093869
[3-(2-Chloro-6-fluorophenyl)-5-methylisoxazol-4-yl](1,4-thiazinan-4-yl)methanone
CID 2804980
[3-(2,6-Dichloro-phenyl)-5-methyl-isoxazol-4-yl]-piperidin-1-yl-methanone
CID 743794
N4-azepan-1-yl-3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamide
CID 2726141
3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1221269
3-(2-chlorophenyl)-N-cycloheptyl-5-methyl-1,2-oxazole-4-carboxamide
CID 707574
Azepan-1-yl-[3-(2-chloro-phenyl)-5-methyl-isoxazol-4-yl]-methanone
CID 717954
N-benzyl-3-(2,6-dichlorophenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 1368511

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide (CID 2163945) is 3-(2,6-dichlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCCN1CCOCC1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide?
The InChIKey is KKANMWCMZAHKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3/c1-12-15(17(22-26-12)16-13(19)4-2-5-14(16)20)18(24)21-6-3-7-23-8-10-25-11-9-23/h2,4-5H,3,6-11H2,1H3,(H,21,24).
What are the key properties of 3-(2,6-dichlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide?
3-(2,6-dichlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide has a molecular weight of 398.29 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2163945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).