2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]acetamide

C21H18N4O4 — CID 90552517

IUPAC2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]acetamide
SMILESO=C(Cn1c(=O)oc2ccccc21)NCC#Cc1ccc(N2CCNC2=O)cc1
InChIInChI=1S/C21H18N4O4/c26-19(14-25-17-5-1-2-6-18(17)29-21(25)28)22-11-3-4-15-7-9-16(10-8-15)24-13-12-23-20(24)27/h1-2,5-10H,11-14H2,(H,22,26)(H,23,27)
InChIKeyBENBYHSGROLRGD-UHFFFAOYSA-N
MW390.40 g/mol
LogP1.29
Rot. Bonds4

About 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]acetamide

2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]acetamide (PubChem CID 90552517) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]acetamide
PubChem CID90552517
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]acetamide
SMILESO=C(Cn1c(=O)oc2ccccc21)NCC#Cc1ccc(N2CCNC2=O)cc1
InChIInChI=1S/C21H18N4O4/c26-19(14-25-17-5-1-2-6-18(17)29-21(25)28)22-11-3-4-15-7-9-16(10-8-15)24-13-12-23-20(24)27/h1-2,5-10H,11-14H2,(H,22,26)(H,23,27)
InChIKeyBENBYHSGROLRGD-UHFFFAOYSA-N
XLogP1.29
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea
CID 90554539
N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 91770090
(E)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]-3-thiophen-2-ylprop-2-enamide
CID 90552334
N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 52907105
N-butyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 4808042
1-(4-methoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea
CID 90554526
N-(2-methoxyethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 3580508
N-(2-ethylbutyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 115612682
N-[2-[di(propan-2-yl)amino]ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 46522148
2-methyl-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propanoic acid
CID 62676565
N-cyano-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 79194815
2-(2-oxo-1,3-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 4051540

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]acetamide?
The IUPAC name of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]acetamide (CID 90552517) is 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]acetamide.
What is the SMILES notation for 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]acetamide?
The canonical SMILES for 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]acetamide is O=C(Cn1c(=O)oc2ccccc21)NCC#Cc1ccc(N2CCNC2=O)cc1.
What is the InChIKey of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]acetamide?
The InChIKey is BENBYHSGROLRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c26-19(14-25-17-5-1-2-6-18(17)29-21(25)28)22-11-3-4-15-7-9-16(10-8-15)24-13-12-23-20(24)27/h1-2,5-10H,11-14H2,(H,22,26)(H,23,27).
What are the key properties of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]acetamide?
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]acetamide has a molecular weight of 390.40 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 90552517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).