N-(3-isothiocyanatocyclobutyl)-5-(5-methoxy-2-pyridinyl)pyridine-2-carboxamide

C17H16N4O2S — CID 146236597

IUPACN-(3-isothiocyanatocyclobutyl)-5-(5-methoxy-2-pyridinyl)pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(=O)NC3CC(N=C=S)C3)nc2)nc1
InChIInChI=1S/C17H16N4O2S/c1-23-14-3-5-15(19-9-14)11-2-4-16(18-8-11)17(22)21-13-6-12(7-13)20-10-24/h2-5,8-9,12-13H,6-7H2,1H3,(H,21,22)
InChIKeyBHTJFCCFQXUQTO-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.52
Rot. Bonds5

About N-(3-isothiocyanatocyclobutyl)-5-(5-methoxy-2-pyridinyl)pyridine-2-carboxamide

N-(3-isothiocyanatocyclobutyl)-5-(5-methoxy-2-pyridinyl)pyridine-2-carboxamide (PubChem CID 146236597) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is N-(3-isothiocyanatocyclobutyl)-5-(5-methoxy-2-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(3-isothiocyanatocyclobutyl)-5-(5-methoxy-2-pyridinyl)pyridine-2-carboxamide
PubChem CID146236597
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC NameN-(3-isothiocyanatocyclobutyl)-5-(5-methoxy-2-pyridinyl)pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(=O)NC3CC(N=C=S)C3)nc2)nc1
InChIInChI=1S/C17H16N4O2S/c1-23-14-3-5-15(19-9-14)11-2-4-16(18-8-11)17(22)21-13-6-12(7-13)20-10-24/h2-5,8-9,12-13H,6-7H2,1H3,(H,21,22)
InChIKeyBHTJFCCFQXUQTO-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

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide
CID 45560410
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-4-pyridin-2-ylbenzamide
CID 44427818
N-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-(5-methyl-3-pyridinyl)-5-phenylpyridine-4-carboxamide
CID 46190694
2-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]acetamide
CID 57948490
5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-ethylpyridine-2-carboxamide
CID 68506820
6-(2-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 168276974
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 10895039
N-[2-[(3-methoxybenzoyl)amino]ethyl]pyridine-2-carboxamide
CID 2984987
N-[2-[(3-propoxybenzoyl)amino]ethyl]pyridine-2-carboxamide
CID 2985341
N-{3-[(4-methoxybenzoyl)amino]propyl}-2-pyridinecarboxamide
CID 2988566
Pyridine-2-carboxylic acid [2-(2-o-tolyloxy-acetylamino)-ethyl]-amide
CID 2989437
2-(4-methylphenoxy)-N-[2-(2-pyridylcarbonylamino)ethyl]acetamide
CID 2990967

Frequently Asked Questions

What is the IUPAC name of N-(3-isothiocyanatocyclobutyl)-5-(5-methoxy-2-pyridinyl)pyridine-2-carboxamide?
The IUPAC name of N-(3-isothiocyanatocyclobutyl)-5-(5-methoxy-2-pyridinyl)pyridine-2-carboxamide (CID 146236597) is N-(3-isothiocyanatocyclobutyl)-5-(5-methoxy-2-pyridinyl)pyridine-2-carboxamide.
What is the SMILES notation for N-(3-isothiocyanatocyclobutyl)-5-(5-methoxy-2-pyridinyl)pyridine-2-carboxamide?
The canonical SMILES for N-(3-isothiocyanatocyclobutyl)-5-(5-methoxy-2-pyridinyl)pyridine-2-carboxamide is COc1ccc(-c2ccc(C(=O)NC3CC(N=C=S)C3)nc2)nc1.
What is the InChIKey of N-(3-isothiocyanatocyclobutyl)-5-(5-methoxy-2-pyridinyl)pyridine-2-carboxamide?
The InChIKey is BHTJFCCFQXUQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-23-14-3-5-15(19-9-14)11-2-4-16(18-8-11)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-(5-methoxy-2-pyridinyl)pyridine-2-carboxamide?
N-(3-isothiocyanatocyclobutyl)-5-(5-methoxy-2-pyridinyl)pyridine-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-(5-methoxy-2-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 146236597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).