3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1-methylurea

C18H24ClN5O2 — CID 122566756

IUPAC3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1-methylurea
SMILESCN1CCC(C)(CN(C)C(=O)NCc2nc(-c3ccccc3Cl)no2)C1
InChIInChI=1S/C18H24ClN5O2/c1-18(8-9-23(2)11-18)12-24(3)17(25)20-10-15-21-16(22-26-15)13-6-4-5-7-14(13)19/h4-7H,8-12H2,1-3H3,(H,20,25)
InChIKeyKXGCSVIXLCMSKA-UHFFFAOYSA-N
MW377.88 g/mol
LogP2.87
Rot. Bonds5

About 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1-methylurea

3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1-methylurea (PubChem CID 122566756) has the molecular formula C18H24ClN5O2 and a molecular weight of 377.88 g/mol. Its IUPAC name is 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1-methylurea
PubChem CID122566756
Molecular FormulaC18H24ClN5O2
Molecular Weight377.88 g/mol
Exact Mass377.16
IUPAC Name3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1-methylurea
SMILESCN1CCC(C)(CN(C)C(=O)NCc2nc(-c3ccccc3Cl)no2)C1
InChIInChI=1S/C18H24ClN5O2/c1-18(8-9-23(2)11-18)12-24(3)17(25)20-10-15-21-16(22-26-15)13-6-4-5-7-14(13)19/h4-7H,8-12H2,1-3H3,(H,20,25)
InChIKeyKXGCSVIXLCMSKA-UHFFFAOYSA-N
XLogP2.87
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 6492197
(2R)-2-amino-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 124500623
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-ethyl-1,3-oxazole-4-carboxamide
CID 28730312
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(hydroxymethyl)piperidine-1-carboxamide
CID 122572561
(2R)-2-(2-chlorophenoxy)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 97267412
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100682908
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 132661146
2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]acetic acid
CID 43465937
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxybenzamide
CID 4970836
methyl 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474434
(2R)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylpropanamide
CID 97498518
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-3-(4-methylphenyl)urea
CID 27261038

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1-methylurea?
The IUPAC name of 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1-methylurea (CID 122566756) is 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1-methylurea?
The canonical SMILES for 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1-methylurea is CN1CCC(C)(CN(C)C(=O)NCc2nc(-c3ccccc3Cl)no2)C1.
What is the InChIKey of 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1-methylurea?
The InChIKey is KXGCSVIXLCMSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O2/c1-18(8-9-23(2)11-18)12-24(3)17(25)20-10-15-21-16(22-26-15)13-6-4-5-7-14(13)19/h4-7H,8-12H2,1-3H3,(H,20,25).
What are the key properties of 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1-methylurea?
3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1-methylurea has a molecular weight of 377.88 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1-methylurea is sourced from PubChem (CID 122566756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).