1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(2,5-dimethoxyphenyl)urea

C24H21ClN4O4 — CID 17252106

IUPAC1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(2,5-dimethoxyphenyl)urea
SMILESCOc1ccc(OC)c(NC(=O)NC(c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C24H21ClN4O4/c1-31-18-12-13-20(32-2)19(14-18)26-24(30)27-21(15-6-4-3-5-7-15)23-29-28-22(33-23)16-8-10-17(25)11-9-16/h3-14,21H,1-2H3,(H2,26,27,30)
InChIKeyZLBSZGXPRZAQGK-UHFFFAOYSA-N
MW464.91 g/mol
LogP5.32
Rot. Bonds7

About 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(2,5-dimethoxyphenyl)urea

1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(2,5-dimethoxyphenyl)urea (PubChem CID 17252106) has the molecular formula C24H21ClN4O4 and a molecular weight of 464.91 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(2,5-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(2,5-dimethoxyphenyl)urea
PubChem CID17252106
Molecular FormulaC24H21ClN4O4
Molecular Weight464.91 g/mol
Exact Mass464.13
IUPAC Name1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(2,5-dimethoxyphenyl)urea
SMILESCOc1ccc(OC)c(NC(=O)NC(c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C24H21ClN4O4/c1-31-18-12-13-20(32-2)19(14-18)26-24(30)27-21(15-6-4-3-5-7-15)23-29-28-22(33-23)16-8-10-17(25)11-9-16/h3-14,21H,1-2H3,(H2,26,27,30)
InChIKeyZLBSZGXPRZAQGK-UHFFFAOYSA-N
XLogP5.32
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.91
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(R)-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3,5-dimethoxyphenyl)urea
CID 26791796
1-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-methoxyphenyl)urea
CID 28814790
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-methoxybenzamide
CID 17252091
N-[(R)-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3,5-dimethoxybenzamide
CID 28760976
N-[(S)-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methoxybenzamide
CID 26791746
1-(3,4-dimethoxyphenyl)-3-[(R)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea
CID 92710998
1-[(R)-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3,5-dimethylphenyl)urea
CID 92891976
1-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(2-methoxyphenyl)urea
CID 41143360
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxybenzamide
CID 20960141
1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-methylphenyl)urea
CID 20960287
N-[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-methoxybenzamide
CID 28814350
1-(3-acetylphenyl)-3-[(R)-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]urea
CID 26791772

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(2,5-dimethoxyphenyl)urea?
The IUPAC name of 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(2,5-dimethoxyphenyl)urea (CID 17252106) is 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(2,5-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(2,5-dimethoxyphenyl)urea?
The canonical SMILES for 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(2,5-dimethoxyphenyl)urea is COc1ccc(OC)c(NC(=O)NC(c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)c1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(2,5-dimethoxyphenyl)urea?
The InChIKey is ZLBSZGXPRZAQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4/c1-31-18-12-13-20(32-2)19(14-18)26-24(30)27-21(15-6-4-3-5-7-15)23-29-28-22(33-23)16-8-10-17(25)11-9-16/h3-14,21H,1-2H3,(H2,26,27,30).
What are the key properties of 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(2,5-dimethoxyphenyl)urea?
1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(2,5-dimethoxyphenyl)urea has a molecular weight of 464.91 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(2,5-dimethoxyphenyl)urea is sourced from PubChem (CID 17252106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).