4-bromo-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide

C19H15BrN4O4 — CID 4798337

IUPAC4-bromo-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESO=C(c1ccc(Br)cc1)N(Cc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C1CC1
InChIInChI=1S/C19H15BrN4O4/c20-14-6-4-12(5-7-14)19(25)23(15-8-9-15)11-17-21-22-18(28-17)13-2-1-3-16(10-13)24(26)27/h1-7,10,15H,8-9,11H2
InChIKeyWXOLAMQNEUTYSW-UHFFFAOYSA-N
MW443.26 g/mol
LogP4.21
Rot. Bonds6

About 4-bromo-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide

4-bromo-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 4798337) has the molecular formula C19H15BrN4O4 and a molecular weight of 443.26 g/mol. Its IUPAC name is 4-bromo-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID4798337
Molecular FormulaC19H15BrN4O4
Molecular Weight443.26 g/mol
Exact Mass442.03
IUPAC Name4-bromo-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESO=C(c1ccc(Br)cc1)N(Cc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C1CC1
InChIInChI=1S/C19H15BrN4O4/c20-14-6-4-12(5-7-14)19(25)23(15-8-9-15)11-17-21-22-18(28-17)13-2-1-3-16(10-13)24(26)27/h1-7,10,15H,8-9,11H2
InChIKeyWXOLAMQNEUTYSW-UHFFFAOYSA-N
XLogP4.21
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.26
LogP ≤ 54.21
H-Bond Donors ≤ 50
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

1-cyclopropyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9095064
1-cyclopropyl-3-[(1R,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea
CID 9095075
1-cyclopropyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea
CID 9095081
1-(2-chlorophenyl)-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 42905775
N-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 62164852
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-2-nitrobenzamide
CID 55333135
2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylnaphthalene-2-carboxamide
CID 17436001
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 61327522
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyridine-4-carboxamide
CID 17400992
1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-yl-3-prop-2-enylthiourea
CID 9094876
4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbenzamide
CID 4806431

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of 4-bromo-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 4798337) is 4-bromo-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 4-bromo-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 4-bromo-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide is O=C(c1ccc(Br)cc1)N(Cc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C1CC1.
What is the InChIKey of 4-bromo-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is WXOLAMQNEUTYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O4/c20-14-6-4-12(5-7-14)19(25)23(15-8-9-15)11-17-21-22-18(28-17)13-2-1-3-16(10-13)24(26)27/h1-7,10,15H,8-9,11H2.
What are the key properties of 4-bromo-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide?
4-bromo-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 443.26 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 4798337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).