N'-(5-bromothiophene-2-carbonyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carbohydrazide

C20H22BrN3O5S — CID 55719585

IUPACN'-(5-bromothiophene-2-carbonyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carbohydrazide
SMILESCOc1cc(OC)cc(C(=O)N2CCC(C(=O)NNC(=O)c3ccc(Br)s3)CC2)c1
InChIInChI=1S/C20H22BrN3O5S/c1-28-14-9-13(10-15(11-14)29-2)20(27)24-7-5-12(6-8-24)18(25)22-23-19(26)16-3-4-17(21)30-16/h3-4,9-12H,5-8H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyZDEJQQGIFBQHSD-UHFFFAOYSA-N
MW496.38 g/mol
LogP2.84
Rot. Bonds5

About N'-(5-bromothiophene-2-carbonyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carbohydrazide

N'-(5-bromothiophene-2-carbonyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carbohydrazide (PubChem CID 55719585) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is N'-(5-bromothiophene-2-carbonyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carbohydrazide.

Molecular Properties

Compound NameN'-(5-bromothiophene-2-carbonyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carbohydrazide
PubChem CID55719585
Molecular FormulaC20H22BrN3O5S
Molecular Weight496.38 g/mol
Exact Mass495.05
IUPAC NameN'-(5-bromothiophene-2-carbonyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carbohydrazide
SMILESCOc1cc(OC)cc(C(=O)N2CCC(C(=O)NNC(=O)c3ccc(Br)s3)CC2)c1
InChIInChI=1S/C20H22BrN3O5S/c1-28-14-9-13(10-15(11-14)29-2)20(27)24-7-5-12(6-8-24)18(25)22-23-19(26)16-3-4-17(21)30-16/h3-4,9-12H,5-8H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyZDEJQQGIFBQHSD-UHFFFAOYSA-N
XLogP2.84
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 52.84
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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Related Compounds

[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 25473760
5-bromo-N'-(cyclopropanecarbonyl)thiophene-2-carbohydrazide
CID 26662526
N-cyclopropyl-1-(3,5-dimethoxybenzoyl)piperidine-4-carboxamide
CID 113002527
N-[(5-bromothiophen-2-yl)methyl]-1-(3,5-dimethoxybenzoyl)-N-methylpiperidine-4-carboxamide
CID 55720074
1-(3,5-dimethoxybenzoyl)-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 46471462
5-bromo-N'-(4-methoxybenzoyl)thiophene-2-carbohydrazide
CID 26662523
1-(3,5-dimethoxybenzoyl)-N-(2-ethylphenyl)piperidine-4-carboxamide
CID 113006606
N-(2-aminophenyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carboxamide
CID 119422420
N-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]thiophene-2-carboxamide
CID 108555881
1-(3,5-dimethoxybenzoyl)-N-[phenyl(thiophen-2-yl)methyl]piperidine-4-carboxamide
CID 46472551
1-(3,5-dimethoxybenzoyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide
CID 119507447
N-(2-adamantyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carboxamide
CID 78884210

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromothiophene-2-carbonyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carbohydrazide?
The IUPAC name of N'-(5-bromothiophene-2-carbonyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carbohydrazide (CID 55719585) is N'-(5-bromothiophene-2-carbonyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carbohydrazide.
What is the SMILES notation for N'-(5-bromothiophene-2-carbonyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carbohydrazide?
The canonical SMILES for N'-(5-bromothiophene-2-carbonyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carbohydrazide is COc1cc(OC)cc(C(=O)N2CCC(C(=O)NNC(=O)c3ccc(Br)s3)CC2)c1.
What is the InChIKey of N'-(5-bromothiophene-2-carbonyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carbohydrazide?
The InChIKey is ZDEJQQGIFBQHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c1-28-14-9-13(10-15(11-14)29-2)20(27)24-7-5-12(6-8-24)18(25)22-23-19(26)16-3-4-17(21)30-16/h3-4,9-12H,5-8H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N'-(5-bromothiophene-2-carbonyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carbohydrazide?
N'-(5-bromothiophene-2-carbonyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carbohydrazide has a molecular weight of 496.38 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromothiophene-2-carbonyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carbohydrazide is sourced from PubChem (CID 55719585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).