4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4,7-triazecan-8-one

C21H22Cl2N6O4 — CID 167868057

IUPAC4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4,7-triazecan-8-one
SMILESCc1nc(C)c(C(=O)N2CCC(=O)NCCN(c3nc(-c4cc(Cl)cc(Cl)c4)no3)CC2)o1
InChIInChI=1S/C21H22Cl2N6O4/c1-12-18(32-13(2)25-12)20(31)28-5-3-17(30)24-4-6-29(8-7-28)21-26-19(27-33-21)14-9-15(22)11-16(23)10-14/h9-11H,3-8H2,1-2H3,(H,24,30)
InChIKeyXWKVIXQNQAPPCG-UHFFFAOYSA-N
MW493.35 g/mol
LogP3.12
Rot. Bonds3

About 4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4,7-triazecan-8-one

4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4,7-triazecan-8-one (PubChem CID 167868057) has the molecular formula C21H22Cl2N6O4 and a molecular weight of 493.35 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4,7-triazecan-8-one.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4,7-triazecan-8-one
PubChem CID167868057
Molecular FormulaC21H22Cl2N6O4
Molecular Weight493.35 g/mol
Exact Mass492.11
IUPAC Name4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4,7-triazecan-8-one
SMILESCc1nc(C)c(C(=O)N2CCC(=O)NCCN(c3nc(-c4cc(Cl)cc(Cl)c4)no3)CC2)o1
InChIInChI=1S/C21H22Cl2N6O4/c1-12-18(32-13(2)25-12)20(31)28-5-3-17(30)24-4-6-29(8-7-28)21-26-19(27-33-21)14-9-15(22)11-16(23)10-14/h9-11H,3-8H2,1-2H3,(H,24,30)
InChIKeyXWKVIXQNQAPPCG-UHFFFAOYSA-N
XLogP3.12
TPSA117.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4,7-triazecan-8-one?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4,7-triazecan-8-one (CID 167868057) is 4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4,7-triazecan-8-one.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4,7-triazecan-8-one?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4,7-triazecan-8-one is Cc1nc(C)c(C(=O)N2CCC(=O)NCCN(c3nc(-c4cc(Cl)cc(Cl)c4)no3)CC2)o1.
What is the InChIKey of 4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4,7-triazecan-8-one?
The InChIKey is XWKVIXQNQAPPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N6O4/c1-12-18(32-13(2)25-12)20(31)28-5-3-17(30)24-4-6-29(8-7-28)21-26-19(27-33-21)14-9-15(22)11-16(23)10-14/h9-11H,3-8H2,1-2H3,(H,24,30).
What are the key properties of 4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4,7-triazecan-8-one?
4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4,7-triazecan-8-one has a molecular weight of 493.35 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4,7-triazecan-8-one is sourced from PubChem (CID 167868057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).