1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(3-nitrophenyl)-1-propylurea

C19H18ClN5O4 — CID 27165148

IUPAC1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(3-nitrophenyl)-1-propylurea
SMILESCCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18ClN5O4/c1-2-10-24(19(26)21-13-6-5-7-14(11-13)25(27)28)12-17-22-23-18(29-17)15-8-3-4-9-16(15)20/h3-9,11H,2,10,12H2,1H3,(H,21,26)
InChIKeyMWLGAAXHAKEISW-UHFFFAOYSA-N
MW415.84 g/mol
LogP4.74
Rot. Bonds7

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

1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(3-nitrophenyl)-1-propylurea (PubChem CID 27165148) has the molecular formula C19H18ClN5O4 and a molecular weight of 415.84 g/mol. Its IUPAC name is 1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(3-nitrophenyl)-1-propylurea.

Molecular Properties

Compound Name1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(3-nitrophenyl)-1-propylurea
PubChem CID27165148
Molecular FormulaC19H18ClN5O4
Molecular Weight415.84 g/mol
Exact Mass415.10
IUPAC Name1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(3-nitrophenyl)-1-propylurea
SMILESCCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18ClN5O4/c1-2-10-24(19(26)21-13-6-5-7-14(11-13)25(27)28)12-17-22-23-18(29-17)15-8-3-4-9-16(15)20/h3-9,11H,2,10,12H2,1H3,(H,21,26)
InChIKeyMWLGAAXHAKEISW-UHFFFAOYSA-N
XLogP4.74
TPSA114.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)-N-propylacetamide
CID 55361092
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methyl-3-nitro-N-propylbenzamide
CID 24683808
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-N-(2-methyl-3-nitrophenyl)acetamide
CID 78825285
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,2-diphenyl-N-propylacetamide
CID 55361278
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-N-propylpyrazine-2-carboxamide
CID 55361279
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylthiophene-2-carboxamide
CID 78788619
1-[(2-chlorophenyl)methyl]-1-methyl-3-(3-nitrophenyl)urea
CID 27868402
5-bromo-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluoro-N-propylbenzamide
CID 55361219
4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylsulfonyl-N-propylbenzamide
CID 55361063
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2,4-dichlorophenoxy)-N-propylacetamide
CID 55361158
4-(tert-butylsulfamoyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylbenzamide
CID 55494637
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 78825331

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(3-nitrophenyl)-1-propylurea?
The IUPAC name of 1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(3-nitrophenyl)-1-propylurea (CID 27165148) is 1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(3-nitrophenyl)-1-propylurea.
What is the SMILES notation for 1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(3-nitrophenyl)-1-propylurea?
The canonical SMILES for 1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(3-nitrophenyl)-1-propylurea is CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(3-nitrophenyl)-1-propylurea?
The InChIKey is MWLGAAXHAKEISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4/c1-2-10-24(19(26)21-13-6-5-7-14(11-13)25(27)28)12-17-22-23-18(29-17)15-8-3-4-9-16(15)20/h3-9,11H,2,10,12H2,1H3,(H,21,26).
What are the key properties of 1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(3-nitrophenyl)-1-propylurea?
1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(3-nitrophenyl)-1-propylurea has a molecular weight of 415.84 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(3-nitrophenyl)-1-propylurea is sourced from PubChem (CID 27165148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).