3-(3,4-dimethylphenyl)-N'-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)adamantane-1-carbohydrazide

C26H29N5O2 — CID 166189135

IUPAC3-(3,4-dimethylphenyl)-N'-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)adamantane-1-carbohydrazide
SMILESCc1ccc(C23CC4CC(CC(C(=O)NNc5nc(-c6cccnc6)no5)(C4)C2)C3)cc1C
InChIInChI=1S/C26H29N5O2/c1-16-5-6-21(8-17(16)2)25-10-18-9-19(11-25)13-26(12-18,15-25)23(32)29-30-24-28-22(31-33-24)20-4-3-7-27-14-20/h3-8,14,18-19H,9-13,15H2,1-2H3,(H,29,32)(H,28,30,31)
InChIKeyRJTXPVMUMMQFAV-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.73
Rot. Bonds5

About 3-(3,4-dimethylphenyl)-N'-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)adamantane-1-carbohydrazide

3-(3,4-dimethylphenyl)-N'-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)adamantane-1-carbohydrazide (PubChem CID 166189135) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-N'-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)adamantane-1-carbohydrazide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-N'-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)adamantane-1-carbohydrazide
PubChem CID166189135
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name3-(3,4-dimethylphenyl)-N'-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)adamantane-1-carbohydrazide
SMILESCc1ccc(C23CC4CC(CC(C(=O)NNc5nc(-c6cccnc6)no5)(C4)C2)C3)cc1C
InChIInChI=1S/C26H29N5O2/c1-16-5-6-21(8-17(16)2)25-10-18-9-19(11-25)13-26(12-18,15-25)23(32)29-30-24-28-22(31-33-24)20-4-3-7-27-14-20/h3-8,14,18-19H,9-13,15H2,1-2H3,(H,29,32)(H,28,30,31)
InChIKeyRJTXPVMUMMQFAV-UHFFFAOYSA-N
XLogP4.73
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-N'-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)adamantane-1-carbohydrazide?
The IUPAC name of 3-(3,4-dimethylphenyl)-N'-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)adamantane-1-carbohydrazide (CID 166189135) is 3-(3,4-dimethylphenyl)-N'-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)adamantane-1-carbohydrazide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-N'-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)adamantane-1-carbohydrazide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-N'-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)adamantane-1-carbohydrazide is Cc1ccc(C23CC4CC(CC(C(=O)NNc5nc(-c6cccnc6)no5)(C4)C2)C3)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-N'-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)adamantane-1-carbohydrazide?
The InChIKey is RJTXPVMUMMQFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-16-5-6-21(8-17(16)2)25-10-18-9-19(11-25)13-26(12-18,15-25)23(32)29-30-24-28-22(31-33-24)20-4-3-7-27-14-20/h3-8,14,18-19H,9-13,15H2,1-2H3,(H,29,32)(H,28,30,31).
What are the key properties of 3-(3,4-dimethylphenyl)-N'-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)adamantane-1-carbohydrazide?
3-(3,4-dimethylphenyl)-N'-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)adamantane-1-carbohydrazide has a molecular weight of 443.55 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-N'-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)adamantane-1-carbohydrazide is sourced from PubChem (CID 166189135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).