1-[2-chloro-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea

C18H18ClN5O3 — CID 75456057

IUPAC1-[2-chloro-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea
SMILESCc1noc(C)c1CNC(=O)Nc1ccc(-c2nc(C3CC3)no2)cc1Cl
InChIInChI=1S/C18H18ClN5O3/c1-9-13(10(2)26-23-9)8-20-18(25)21-15-6-5-12(7-14(15)19)17-22-16(24-27-17)11-3-4-11/h5-7,11H,3-4,8H2,1-2H3,(H2,20,21,25)
InChIKeyYYNXGPMVCKXSQT-UHFFFAOYSA-N
MW387.83 g/mol
LogP4.19
Rot. Bonds5

About 1-[2-chloro-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea

1-[2-chloro-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea (PubChem CID 75456057) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is 1-[2-chloro-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea
PubChem CID75456057
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Name1-[2-chloro-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea
SMILESCc1noc(C)c1CNC(=O)Nc1ccc(-c2nc(C3CC3)no2)cc1Cl
InChIInChI=1S/C18H18ClN5O3/c1-9-13(10(2)26-23-9)8-20-18(25)21-15-6-5-12(7-14(15)19)17-22-16(24-27-17)11-3-4-11/h5-7,11H,3-4,8H2,1-2H3,(H2,20,21,25)
InChIKeyYYNXGPMVCKXSQT-UHFFFAOYSA-N
XLogP4.19
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea?
The IUPAC name of 1-[2-chloro-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea (CID 75456057) is 1-[2-chloro-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[2-chloro-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea?
The canonical SMILES for 1-[2-chloro-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea is Cc1noc(C)c1CNC(=O)Nc1ccc(-c2nc(C3CC3)no2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea?
The InChIKey is YYNXGPMVCKXSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c1-9-13(10(2)26-23-9)8-20-18(25)21-15-6-5-12(7-14(15)19)17-22-16(24-27-17)11-3-4-11/h5-7,11H,3-4,8H2,1-2H3,(H2,20,21,25).
What are the key properties of 1-[2-chloro-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea?
1-[2-chloro-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea has a molecular weight of 387.83 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea is sourced from PubChem (CID 75456057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).