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

C18H17N3O2S — CID 146249076

IUPACN-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(=O)NC3CC(N=C=S)C3)nc2)cc1
InChIInChI=1S/C18H17N3O2S/c1-23-16-5-2-12(3-6-16)13-4-7-17(19-10-13)18(22)21-15-8-14(9-15)20-11-24/h2-7,10,14-15H,8-9H2,1H3,(H,21,22)
InChIKeyAWOLOHDOGMKLGD-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.12
Rot. Bonds5

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

N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-carboxamide (PubChem CID 146249076) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-carboxamide
PubChem CID146249076
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(=O)NC3CC(N=C=S)C3)nc2)cc1
InChIInChI=1S/C18H17N3O2S/c1-23-16-5-2-12(3-6-16)13-4-7-17(19-10-13)18(22)21-15-8-14(9-15)20-11-24/h2-7,10,14-15H,8-9H2,1H3,(H,21,22)
InChIKeyAWOLOHDOGMKLGD-UHFFFAOYSA-N
XLogP3.12
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-carboxamide?
The IUPAC name of N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-carboxamide (CID 146249076) is N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-carboxamide?
The canonical SMILES for N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-carboxamide is COc1ccc(-c2ccc(C(=O)NC3CC(N=C=S)C3)nc2)cc1.
What is the InChIKey of N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-carboxamide?
The InChIKey is AWOLOHDOGMKLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-23-16-5-2-12(3-6-16)13-4-7-17(19-10-13)18(22)21-15-8-14(9-15)20-11-24/h2-7,10,14-15H,8-9H2,1H3,(H,21,22).
What are the key properties of N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-carboxamide?
N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 146249076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).