N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide

C20H16N2O5 — CID 90551288

IUPACN-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC#Cc1ccc(N2CCOC2=O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N2O5/c23-19(15-5-8-17-18(12-15)27-13-26-17)21-9-1-2-14-3-6-16(7-4-14)22-10-11-25-20(22)24/h3-8,12H,9-11,13H2,(H,21,23)
InChIKeyPVJBAXKKIAFVJG-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.15
Rot. Bonds3

About N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide

N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 90551288) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide
PubChem CID90551288
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC NameN-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC#Cc1ccc(N2CCOC2=O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N2O5/c23-19(15-5-8-17-18(12-15)27-13-26-17)21-9-1-2-14-3-6-16(7-4-14)22-10-11-25-20(22)24/h3-8,12H,9-11,13H2,(H,21,23)
InChIKeyPVJBAXKKIAFVJG-UHFFFAOYSA-N
XLogP2.15
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide
CID 90551299
N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide
CID 90551217
N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]propanamide
CID 90551244
2,6-difluoro-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide
CID 90551302
5-bromo-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]furan-2-carboxamide
CID 90551368
2-bromo-5-methoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide
CID 90551222
1-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-3-phenylurea
CID 90554045
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]acetamide
CID 90551449
N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-4-propylthiadiazole-5-carboxamide
CID 90551435
N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-3,3-diphenylpropanamide
CID 90551360
1-benzhydryl-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea
CID 90554079
2-methyl-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 90551414

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide (CID 90551288) is N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide is O=C(NCC#Cc1ccc(N2CCOC2=O)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is PVJBAXKKIAFVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5/c23-19(15-5-8-17-18(12-15)27-13-26-17)21-9-1-2-14-3-6-16(7-4-14)22-10-11-25-20(22)24/h3-8,12H,9-11,13H2,(H,21,23).
What are the key properties of N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide?
N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 364.36 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 90551288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).