2-[4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidin-1-yl]-N-methyl-1,3-thiazole-4-carboxamide

C18H19BrFN5O3S — CID 126593139

IUPAC2-[4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidin-1-yl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1csc(N2CCC(C(=O)/C(=N/c3ccc(F)c(Br)c3)NO)CC2)n1
InChIInChI=1S/C18H19BrFN5O3S/c1-21-17(27)14-9-29-18(23-14)25-6-4-10(5-7-25)15(26)16(24-28)22-11-2-3-13(20)12(19)8-11/h2-3,8-10,28H,4-7H2,1H3,(H,21,27)(H,22,24)
InChIKeyKGWXSKSWCUCUGU-UHFFFAOYSA-N
MW484.35 g/mol
LogP2.90
Rot. Bonds5

About 2-[4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidin-1-yl]-N-methyl-1,3-thiazole-4-carboxamide

2-[4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidin-1-yl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 126593139) has the molecular formula C18H19BrFN5O3S and a molecular weight of 484.35 g/mol. Its IUPAC name is 2-[4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidin-1-yl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidin-1-yl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID126593139
Molecular FormulaC18H19BrFN5O3S
Molecular Weight484.35 g/mol
Exact Mass483.04
IUPAC Name2-[4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidin-1-yl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1csc(N2CCC(C(=O)/C(=N/c3ccc(F)c(Br)c3)NO)CC2)n1
InChIInChI=1S/C18H19BrFN5O3S/c1-21-17(27)14-9-29-18(23-14)25-6-4-10(5-7-25)15(26)16(24-28)22-11-2-3-13(20)12(19)8-11/h2-3,8-10,28H,4-7H2,1H3,(H,21,27)(H,22,24)
InChIKeyKGWXSKSWCUCUGU-UHFFFAOYSA-N
XLogP2.90
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide
CID 145256925
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 126593163
N-benzyl-4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carbothioamide
CID 145256777
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide
CID 126593602
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide
CID 145256911
N-[(3,5-difluoro-2-pyridinyl)methyl]-2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazole-4-carboxamide
CID 156735206
2-(4-tert-butylpiperazin-1-yl)-N-hydroxy-1,3-thiazole-4-carboxamide
CID 146633592
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-(3,4-dihydroxybutyl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide
CID 145256787
S-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 23598381
N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylazepan-4-yl)ethanimidamide
CID 126592834
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-piperidin-4-yl-1,3-thiazole-4-carboxamide
CID 70642645
N'-(3-fluoro-4-methylbenzoyl)-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide
CID 31718405

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidin-1-yl]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidin-1-yl]-N-methyl-1,3-thiazole-4-carboxamide (CID 126593139) is 2-[4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidin-1-yl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidin-1-yl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidin-1-yl]-N-methyl-1,3-thiazole-4-carboxamide is CNC(=O)c1csc(N2CCC(C(=O)/C(=N/c3ccc(F)c(Br)c3)NO)CC2)n1.
What is the InChIKey of 2-[4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidin-1-yl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is KGWXSKSWCUCUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN5O3S/c1-21-17(27)14-9-29-18(23-14)25-6-4-10(5-7-25)15(26)16(24-28)22-11-2-3-13(20)12(19)8-11/h2-3,8-10,28H,4-7H2,1H3,(H,21,27)(H,22,24).
What are the key properties of 2-[4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidin-1-yl]-N-methyl-1,3-thiazole-4-carboxamide?
2-[4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidin-1-yl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 484.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidin-1-yl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 126593139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).