N-[(E)-(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide

C12H9BrN6O2S — CID 19587719

IUPACN-[(E)-(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
SMILESCn1ncc(Br)c1/C=N/NC(=O)c1nc(-c2cccs2)no1
InChIInChI=1S/C12H9BrN6O2S/c1-19-8(7(13)5-15-19)6-14-17-11(20)12-16-10(18-21-12)9-3-2-4-22-9/h2-6H,1H3,(H,17,20)/b14-6+
InChIKeyBQPFDGVGQCLLPT-MKMNVTDBSA-N
MW381.22 g/mol
LogP2.06
Rot. Bonds4

About N-[(E)-(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide

N-[(E)-(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 19587719) has the molecular formula C12H9BrN6O2S and a molecular weight of 381.22 g/mol. Its IUPAC name is N-[(E)-(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
PubChem CID19587719
Molecular FormulaC12H9BrN6O2S
Molecular Weight381.22 g/mol
Exact Mass379.97
IUPAC NameN-[(E)-(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
SMILESCn1ncc(Br)c1/C=N/NC(=O)c1nc(-c2cccs2)no1
InChIInChI=1S/C12H9BrN6O2S/c1-19-8(7(13)5-15-19)6-14-17-11(20)12-16-10(18-21-12)9-3-2-4-22-9/h2-6H,1H3,(H,17,20)/b14-6+
InChIKeyBQPFDGVGQCLLPT-MKMNVTDBSA-N
XLogP2.06
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methylpyrazol-3-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 19586659
3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxylic acid
CID 28806054
N-(2-hydroxyethyl)-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 29127652
N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 17083296
5-[(Z)-1-chloro-2-thiophen-2-ylethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 9037450
N-[2-[(2-methoxybenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 17083291
N-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 17083319
N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 16764750
4-[(Z)-2-chloro-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]benzoic acid
CID 9037516
N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 171131079
N-[(5-chloro-2-methoxyphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 19589384
N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 17083307

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[(E)-(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide (CID 19587719) is N-[(E)-(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide is Cn1ncc(Br)c1/C=N/NC(=O)c1nc(-c2cccs2)no1.
What is the InChIKey of N-[(E)-(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is BQPFDGVGQCLLPT-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H9BrN6O2S/c1-19-8(7(13)5-15-19)6-14-17-11(20)12-16-10(18-21-12)9-3-2-4-22-9/h2-6H,1H3,(H,17,20)/b14-6+.
What are the key properties of N-[(E)-(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide?
N-[(E)-(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 381.22 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 19587719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).