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

C22H21N7O4S — CID 3817500

IUPAC2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-(1-methylpyrrole-2-carbonyl)-1,3-thiazole-4-carbohydrazide
SMILESCn1cccc1C(=O)NNC(=O)c1csc(C2CCN(C(=O)c3ccc4nonc4c3)CC2)n1
InChIInChI=1S/C22H21N7O4S/c1-28-8-2-3-18(28)20(31)25-24-19(30)17-12-34-21(23-17)13-6-9-29(10-7-13)22(32)14-4-5-15-16(11-14)27-33-26-15/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,24,30)(H,25,31)
InChIKeyUIIOSHZHSRSUTE-UHFFFAOYSA-N
MW479.52 g/mol
LogP2.11
Rot. Bonds4

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

2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-(1-methylpyrrole-2-carbonyl)-1,3-thiazole-4-carbohydrazide (PubChem CID 3817500) has the molecular formula C22H21N7O4S and a molecular weight of 479.52 g/mol. Its IUPAC name is 2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-(1-methylpyrrole-2-carbonyl)-1,3-thiazole-4-carbohydrazide.

Molecular Properties

Compound Name2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-(1-methylpyrrole-2-carbonyl)-1,3-thiazole-4-carbohydrazide
PubChem CID3817500
Molecular FormulaC22H21N7O4S
Molecular Weight479.52 g/mol
Exact Mass479.14
IUPAC Name2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-(1-methylpyrrole-2-carbonyl)-1,3-thiazole-4-carbohydrazide
SMILESCn1cccc1C(=O)NNC(=O)c1csc(C2CCN(C(=O)c3ccc4nonc4c3)CC2)n1
InChIInChI=1S/C22H21N7O4S/c1-28-8-2-3-18(28)20(31)25-24-19(30)17-12-34-21(23-17)13-6-9-29(10-7-13)22(32)14-4-5-15-16(11-14)27-33-26-15/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,24,30)(H,25,31)
InChIKeyUIIOSHZHSRSUTE-UHFFFAOYSA-N
XLogP2.11
TPSA135.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'-(3-ethoxybenzoyl)-1,3-thiazole-4-carbohydrazide
CID 3768914
2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide
CID 4992404
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-(1H-indol-3-yl)acetyl]piperidin-4-yl]-N'-(1-methylpyrrole-2-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 3827500
ethyl 2-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 6411679
N'-(pyridine-4-carbonyl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3248199
[1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(1-methylpyrrol-2-yl)methanone
CID 138048505
N'-(4-ethylbenzoyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3863958
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
N'-(pyridine-2-carbonyl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3610090
[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-quinoxalin-6-ylmethanone
CID 71793080
[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70755584

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-(1-methylpyrrole-2-carbonyl)-1,3-thiazole-4-carbohydrazide?
The IUPAC name of 2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-(1-methylpyrrole-2-carbonyl)-1,3-thiazole-4-carbohydrazide (CID 3817500) is 2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-(1-methylpyrrole-2-carbonyl)-1,3-thiazole-4-carbohydrazide.
What is the SMILES notation for 2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-(1-methylpyrrole-2-carbonyl)-1,3-thiazole-4-carbohydrazide?
The canonical SMILES for 2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-(1-methylpyrrole-2-carbonyl)-1,3-thiazole-4-carbohydrazide is Cn1cccc1C(=O)NNC(=O)c1csc(C2CCN(C(=O)c3ccc4nonc4c3)CC2)n1.
What is the InChIKey of 2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-(1-methylpyrrole-2-carbonyl)-1,3-thiazole-4-carbohydrazide?
The InChIKey is UIIOSHZHSRSUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O4S/c1-28-8-2-3-18(28)20(31)25-24-19(30)17-12-34-21(23-17)13-6-9-29(10-7-13)22(32)14-4-5-15-16(11-14)27-33-26-15/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,24,30)(H,25,31).
What are the key properties of 2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-(1-methylpyrrole-2-carbonyl)-1,3-thiazole-4-carbohydrazide?
2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-(1-methylpyrrole-2-carbonyl)-1,3-thiazole-4-carbohydrazide has a molecular weight of 479.52 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-(1-methylpyrrole-2-carbonyl)-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 3817500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).