N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide

C17H16N4O2S — CID 146249093

IUPACN-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide
SMILESCOc1ccc(-c2cnc(C(=O)NC3CC(N=C=S)C3)cn2)cc1
InChIInChI=1S/C17H16N4O2S/c1-23-14-4-2-11(3-5-14)15-8-19-16(9-18-15)17(22)21-13-6-12(7-13)20-10-24/h2-5,8-9,12-13H,6-7H2,1H3,(H,21,22)
InChIKeyUZIRQHSFYNCKNL-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.52
Rot. Bonds5

About N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide

N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide (PubChem CID 146249093) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide
PubChem CID146249093
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC NameN-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide
SMILESCOc1ccc(-c2cnc(C(=O)NC3CC(N=C=S)C3)cn2)cc1
InChIInChI=1S/C17H16N4O2S/c1-23-14-4-2-11(3-5-14)15-8-19-16(9-18-15)17(22)21-13-6-12(7-13)20-10-24/h2-5,8-9,12-13H,6-7H2,1H3,(H,21,22)
InChIKeyUZIRQHSFYNCKNL-UHFFFAOYSA-N
XLogP2.52
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5,6-bis(4-methoxyphenyl)-N-(piperidin-1-yl)pyrazine-2-carboxamide
CID 10194582
5,6-bis(4-methoxyphenyl)-N-phenylpyrazine-2-carboxamide
CID 10216322
N-cyclohexyl-5,6-bis(4-methoxyphenyl)pyrazine-2-carboxamide
CID 10216436
N-(4-methoxybenzyl)-N'-(pyridin-3-ylmethyl)ethanediamide
CID 3113974
N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 470910
N-(m-Tolyl)-6-(4-ethoxyphenyl)-pyrazine-2-carboxamide
CID 52947201
N-{3-[(4-methoxybenzoyl)amino]propyl}-2-pyridinecarboxamide
CID 2988566
N-(4-methoxybenzyl)-N'-(pyridin-3-yl)butanediamide
CID 5237831
Pyrazine-2-carboxylic acid [2-(2-p-tolyloxy-acetylamino)-ethyl]-amide
CID 6498568
N-[3-(4-Methoxy-benzoylamino)-propyl]-6-methyl-nicotinamide
CID 6498656
N-({N'-[(1E)-1-(4-Methoxyphenyl)ethylidene]hydrazinecarbonyl}methyl)pyridine-3-carboxamide
CID 9657252
N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrazine-2-carboxamide
CID 16552535

Frequently Asked Questions

What is the IUPAC name of N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide?
The IUPAC name of N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide (CID 146249093) is N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide?
The canonical SMILES for N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide is COc1ccc(-c2cnc(C(=O)NC3CC(N=C=S)C3)cn2)cc1.
What is the InChIKey of N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide?
The InChIKey is UZIRQHSFYNCKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-23-14-4-2-11(3-5-14)15-8-19-16(9-18-15)17(22)21-13-6-12(7-13)20-10-24/h2-5,8-9,12-13H,6-7H2,1H3,(H,21,22).
What are the key properties of N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide?
N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide has a molecular weight of 340.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 146249093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).