N-[[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]carbamoyl]-4-nitrobenzamide

C19H13Cl2N5O6 — CID 4617530

IUPACN-[[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]carbamoyl]-4-nitrobenzamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13Cl2N5O6/c1-9-14(16(25-32-9)15-12(20)3-2-4-13(15)21)18(28)23-24-19(29)22-17(27)10-5-7-11(8-6-10)26(30)31/h2-8H,1H3,(H,23,28)(H2,22,24,27,29)
InChIKeyNHOVQPJJOJAIDT-UHFFFAOYSA-N
MW478.25 g/mol
LogP3.65
Rot. Bonds4

About N-[[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]carbamoyl]-4-nitrobenzamide

N-[[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]carbamoyl]-4-nitrobenzamide (PubChem CID 4617530) has the molecular formula C19H13Cl2N5O6 and a molecular weight of 478.25 g/mol. Its IUPAC name is N-[[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]carbamoyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]carbamoyl]-4-nitrobenzamide
PubChem CID4617530
Molecular FormulaC19H13Cl2N5O6
Molecular Weight478.25 g/mol
Exact Mass477.02
IUPAC NameN-[[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]carbamoyl]-4-nitrobenzamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13Cl2N5O6/c1-9-14(16(25-32-9)15-12(20)3-2-4-13(15)21)18(28)23-24-19(29)22-17(27)10-5-7-11(8-6-10)26(30)31/h2-8H,1H3,(H,23,28)(H2,22,24,27,29)
InChIKeyNHOVQPJJOJAIDT-UHFFFAOYSA-N
XLogP3.65
TPSA156.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.25
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea
CID 2798113
3-(2,6-dichlorophenyl)-5-methyl-N'-(2-nitrobenzenecarbothioyl)-1,2-oxazole-4-carbohydrazide
CID 10138847
3-(2,6-dichlorophenyl)-N',5-dimethyl-N'-(5-nitro-2-pyridinyl)-1,2-oxazole-4-carbohydrazide
CID 2804694
3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-1,1-diphenylurea
CID 3695427
3-(2-chloro-6-fluorophenyl)-5-methyl-N'-[4-(trifluoromethyl)benzoyl]-1,2-oxazole-4-carbohydrazide
CID 2814674
(4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(carbamoyloxymethyl)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70489636
5-methyl-N'-(3-nitrobenzoyl)-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 9033711
3-(2,6-dichlorophenyl)-N-(4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1008270
3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26261602
N-(4-acetylphenyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1118276
3-(2-chloro-6-fluorophenyl)-N'-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 2812891
3-(2,6-dichlorophenyl)-5-methyl-N-pentan-2-yl-1,2-oxazole-4-carboxamide
CID 2886297

Frequently Asked Questions

What is the IUPAC name of N-[[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]carbamoyl]-4-nitrobenzamide?
The IUPAC name of N-[[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]carbamoyl]-4-nitrobenzamide (CID 4617530) is N-[[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]carbamoyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]carbamoyl]-4-nitrobenzamide?
The canonical SMILES for N-[[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]carbamoyl]-4-nitrobenzamide is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]carbamoyl]-4-nitrobenzamide?
The InChIKey is NHOVQPJJOJAIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N5O6/c1-9-14(16(25-32-9)15-12(20)3-2-4-13(15)21)18(28)23-24-19(29)22-17(27)10-5-7-11(8-6-10)26(30)31/h2-8H,1H3,(H,23,28)(H2,22,24,27,29).
What are the key properties of N-[[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]carbamoyl]-4-nitrobenzamide?
N-[[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]carbamoyl]-4-nitrobenzamide has a molecular weight of 478.25 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]carbamoyl]-4-nitrobenzamide is sourced from PubChem (CID 4617530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).