N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide

C16H15N3O3S — CID 146249075

IUPACN-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NC3CC(N=C=S)C3)on2)cc1
InChIInChI=1S/C16H15N3O3S/c1-21-13-4-2-10(3-5-13)14-8-15(22-19-14)16(20)18-12-6-11(7-12)17-9-23/h2-5,8,11-12H,6-7H2,1H3,(H,18,20)
InChIKeyMLBCXBQODVOSFN-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.71
Rot. Bonds5

About N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide

N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide (PubChem CID 146249075) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide
PubChem CID146249075
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC NameN-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NC3CC(N=C=S)C3)on2)cc1
InChIInChI=1S/C16H15N3O3S/c1-21-13-4-2-10(3-5-13)14-8-15(22-19-14)16(20)18-12-6-11(7-12)17-9-23/h2-5,8,11-12H,6-7H2,1H3,(H,18,20)
InChIKeyMLBCXBQODVOSFN-UHFFFAOYSA-N
XLogP2.71
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.71
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'}

Analyze N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide (CID 146249075) is N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NC3CC(N=C=S)C3)on2)cc1.
What is the InChIKey of N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide?
The InChIKey is MLBCXBQODVOSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-21-13-4-2-10(3-5-13)14-8-15(22-19-14)16(20)18-12-6-11(7-12)17-9-23/h2-5,8,11-12H,6-7H2,1H3,(H,18,20).
What are the key properties of N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide?
N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide has a molecular weight of 329.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 146249075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).