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

C16H15N3O3S — CID 146236618

IUPACN-(3-isothiocyanatocyclobutyl)-2-(4-methoxyphenyl)-1,3-oxazole-5-carboxamide
SMILESCOc1ccc(-c2ncc(C(=O)NC3CC(N=C=S)C3)o2)cc1
InChIInChI=1S/C16H15N3O3S/c1-21-13-4-2-10(3-5-13)16-17-8-14(22-16)15(20)19-12-6-11(7-12)18-9-23/h2-5,8,11-12H,6-7H2,1H3,(H,19,20)
InChIKeyGOVTVYFUWGGZMM-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.71
Rot. Bonds5

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

N-(3-isothiocyanatocyclobutyl)-2-(4-methoxyphenyl)-1,3-oxazole-5-carboxamide (PubChem CID 146236618) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-(3-isothiocyanatocyclobutyl)-2-(4-methoxyphenyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-isothiocyanatocyclobutyl)-2-(4-methoxyphenyl)-1,3-oxazole-5-carboxamide
PubChem CID146236618
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC NameN-(3-isothiocyanatocyclobutyl)-2-(4-methoxyphenyl)-1,3-oxazole-5-carboxamide
SMILESCOc1ccc(-c2ncc(C(=O)NC3CC(N=C=S)C3)o2)cc1
InChIInChI=1S/C16H15N3O3S/c1-21-13-4-2-10(3-5-13)16-17-8-14(22-16)15(20)19-12-6-11(7-12)18-9-23/h2-5,8,11-12H,6-7H2,1H3,(H,19,20)
InChIKeyGOVTVYFUWGGZMM-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'}

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Related Compounds

3-(5-(4-Methoxyphenyl)-2-oxazolyl)pyridine
CID 928446
Pyridine, 3-[5-[4-[(3-methyl-2-butenyl)oxy]phenyl]-2-oxazolyl]-
CID 617263
8-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-N-methyl-2-oxooctanamide
CID 44349697
N-[4-[2-[4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-oxazol-5-yl]butan-2-yl]acetamide
CID 134226791
5-(4-Methoxyphenyl)-2-phenyloxazole
CID 5325928
N-hydroxy-7-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]heptanamide
CID 44349795
N-(3,5-dimethylphenyl)-2-(4-(trifluoromethoxy)phenyl)oxazole-5-carboxamide
CID 52949384
2-(4-Methoxyphenyl)-5-phenyl-1,3-oxazole
CID 798929
5-(4-Propoxyphenyl)-2-pyridin-3-yl-1,3-oxazole
CID 137660479
5-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-pyridin-3-yl-1,3-oxazole
CID 137649229
2,5-Bis(4-methoxyphenyl)oxazole
CID 13404049
N-Butyl-2-({[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methyl}sulfanyl)acetamide
CID 4174343

Frequently Asked Questions

What is the IUPAC name of N-(3-isothiocyanatocyclobutyl)-2-(4-methoxyphenyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-(3-isothiocyanatocyclobutyl)-2-(4-methoxyphenyl)-1,3-oxazole-5-carboxamide (CID 146236618) is N-(3-isothiocyanatocyclobutyl)-2-(4-methoxyphenyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-(3-isothiocyanatocyclobutyl)-2-(4-methoxyphenyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-(3-isothiocyanatocyclobutyl)-2-(4-methoxyphenyl)-1,3-oxazole-5-carboxamide is COc1ccc(-c2ncc(C(=O)NC3CC(N=C=S)C3)o2)cc1.
What is the InChIKey of N-(3-isothiocyanatocyclobutyl)-2-(4-methoxyphenyl)-1,3-oxazole-5-carboxamide?
The InChIKey is GOVTVYFUWGGZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-21-13-4-2-10(3-5-13)16-17-8-14(22-16)15(20)19-12-6-11(7-12)18-9-23/h2-5,8,11-12H,6-7H2,1H3,(H,19,20).
What are the key properties of N-(3-isothiocyanatocyclobutyl)-2-(4-methoxyphenyl)-1,3-oxazole-5-carboxamide?
N-(3-isothiocyanatocyclobutyl)-2-(4-methoxyphenyl)-1,3-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)-2-(4-methoxyphenyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 146236618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).