N'-[2-(1-adamantyl)acetyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide

C23H25ClFN3O3 — CID 26177283

IUPACN'-[2-(1-adamantyl)acetyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H25ClFN3O3/c1-12-19(21(28-31-12)20-16(24)3-2-4-17(20)25)22(30)27-26-18(29)11-23-8-13-5-14(9-23)7-15(6-13)10-23/h2-4,13-15H,5-11H2,1H3,(H,26,29)(H,27,30)
InChIKeyUYNBACVLGMFPFU-UHFFFAOYSA-N
MW445.92 g/mol
LogP4.81
Rot. Bonds4

About N'-[2-(1-adamantyl)acetyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide

N'-[2-(1-adamantyl)acetyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide (PubChem CID 26177283) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is N'-[2-(1-adamantyl)acetyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(1-adamantyl)acetyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
PubChem CID26177283
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC NameN'-[2-(1-adamantyl)acetyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H25ClFN3O3/c1-12-19(21(28-31-12)20-16(24)3-2-4-17(20)25)22(30)27-26-18(29)11-23-8-13-5-14(9-23)7-15(6-13)10-23/h2-4,13-15H,5-11H2,1H3,(H,26,29)(H,27,30)
InChIKeyUYNBACVLGMFPFU-UHFFFAOYSA-N
XLogP4.81
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(1-adamantyl)acetyl]-2-chloro-6-fluorobenzohydrazide
CID 7917872
3-(2-chloro-6-fluorophenyl)-N'-[2-(4-fluorophenyl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
CID 9161472
3-(2-chloro-6-fluorophenyl)-N'-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 2812891
3-(2-chloro-6-fluorophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26259312
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290
3-(2-chloro-6-fluorophenyl)-5-methyl-N'-[4-(trifluoromethyl)benzoyl]-1,2-oxazole-4-carbohydrazide
CID 2814674
3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26261602
1-tert-butyl-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea
CID 9425522
3-(2-chloro-6-fluorophenyl)-5-methyl-N-prop-2-ynyl-1,2-oxazole-4-carboxamide
CID 5122625
N-(2-acetamidoethyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 35052691
1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-cyclopentylthiourea
CID 9146997
3-(2-chloro-6-fluorophenyl)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26260200

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-adamantyl)acetyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide?
The IUPAC name of N'-[2-(1-adamantyl)acetyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide (CID 26177283) is N'-[2-(1-adamantyl)acetyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide.
What is the SMILES notation for N'-[2-(1-adamantyl)acetyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide?
The canonical SMILES for N'-[2-(1-adamantyl)acetyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NNC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-[2-(1-adamantyl)acetyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide?
The InChIKey is UYNBACVLGMFPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O3/c1-12-19(21(28-31-12)20-16(24)3-2-4-17(20)25)22(30)27-26-18(29)11-23-8-13-5-14(9-23)7-15(6-13)10-23/h2-4,13-15H,5-11H2,1H3,(H,26,29)(H,27,30).
What are the key properties of N'-[2-(1-adamantyl)acetyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide?
N'-[2-(1-adamantyl)acetyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide has a molecular weight of 445.92 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-adamantyl)acetyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide is sourced from PubChem (CID 26177283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).