2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide

C23H22N6O3S — CID 4992404

IUPAC2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide
SMILESCN(NC(=O)c1csc(C2CCN(C(=O)c3ccc4nonc4c3)CC2)n1)c1ccccc1
InChIInChI=1S/C23H22N6O3S/c1-28(17-5-3-2-4-6-17)25-21(30)20-14-33-22(24-20)15-9-11-29(12-10-15)23(31)16-7-8-18-19(13-16)27-32-26-18/h2-8,13-15H,9-12H2,1H3,(H,25,30)
InChIKeyBPRYIALKAWFSBE-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.48
Rot. Bonds5

About 2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide

2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide (PubChem CID 4992404) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide.

Molecular Properties

Compound Name2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide
PubChem CID4992404
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide
SMILESCN(NC(=O)c1csc(C2CCN(C(=O)c3ccc4nonc4c3)CC2)n1)c1ccccc1
InChIInChI=1S/C23H22N6O3S/c1-28(17-5-3-2-4-6-17)25-21(30)20-14-33-22(24-20)15-9-11-29(12-10-15)23(31)16-7-8-18-19(13-16)27-32-26-18/h2-8,13-15H,9-12H2,1H3,(H,25,30)
InChIKeyBPRYIALKAWFSBE-UHFFFAOYSA-N
XLogP3.48
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-(1-methylpyrrole-2-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 3817500
2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-(3-ethoxybenzoyl)-1,3-thiazole-4-carbohydrazide
CID 3768914
N'-[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,1,3-benzoxadiazole-5-carbohydrazide
CID 3783062
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide
CID 3684625
N'-methyl-N'-phenyl-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3688052
ethyl 2-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 6411679
N'-methyl-N'-quinoxalin-2-yl-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3541032
2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide
CID 3831169
2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(2-methylquinolin-4-yl)-1,3-thiazole-4-carboxamide
CID 23935966
N'-(4-ethylbenzoyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3863958
1-[[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea
CID 3770311
N-(2,5-dimethylpyrazol-3-yl)-2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 4990009

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide?
The IUPAC name of 2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide (CID 4992404) is 2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide.
What is the SMILES notation for 2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide?
The canonical SMILES for 2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide is CN(NC(=O)c1csc(C2CCN(C(=O)c3ccc4nonc4c3)CC2)n1)c1ccccc1.
What is the InChIKey of 2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide?
The InChIKey is BPRYIALKAWFSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-28(17-5-3-2-4-6-17)25-21(30)20-14-33-22(24-20)15-9-11-29(12-10-15)23(31)16-7-8-18-19(13-16)27-32-26-18/h2-8,13-15H,9-12H2,1H3,(H,25,30).
What are the key properties of 2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide?
2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide has a molecular weight of 462.54 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 4992404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).