N-(2,1,3-benzoxadiazol-4-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide

C24H18N4O3 — CID 166627338

IUPACN-(2,1,3-benzoxadiazol-4-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
SMILESC#CC(=O)N(c1cccc2nonc12)C(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H18N4O3/c1-2-21(29)28(20-15-9-14-19-22(20)27-31-26-19)23(18-12-7-4-8-13-18)24(30)25-16-17-10-5-3-6-11-17/h1,3-15,23H,16H2,(H,25,30)
InChIKeyKQIZOIQWXGUIMU-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.25
Rot. Bonds6

About N-(2,1,3-benzoxadiazol-4-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide

N-(2,1,3-benzoxadiazol-4-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide (PubChem CID 166627338) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-4-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-4-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
PubChem CID166627338
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC NameN-(2,1,3-benzoxadiazol-4-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
SMILESC#CC(=O)N(c1cccc2nonc12)C(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H18N4O3/c1-2-21(29)28(20-15-9-14-19-22(20)27-31-26-19)23(18-12-7-4-8-13-18)24(30)25-16-17-10-5-3-6-11-17/h1,3-15,23H,16H2,(H,25,30)
InChIKeyKQIZOIQWXGUIMU-UHFFFAOYSA-N
XLogP3.25
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.25
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

N-(2,1,3-benzothiadiazol-5-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
CID 166626583
N-(2,1,3-benzothiadiazol-4-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
CID 166635567
N-(2,1,3-benzothiadiazol-4-yl)-2-(4-benzoylpiperazin-1-yl)acetamide
CID 9105313
4-[[N-(2-amino-4,5-difluorobenzoyl)glycyl]aminomethyl]-1-(benzo[c]furazan-5-yl)piperidine
CID 18426218
N-cyclopropyl-3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]benzamide
CID 118391524
N-[2-[(4-fluorophenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]acetamide
CID 176078176
N-(2,1,3-benzoxadiazol-4-yl)-3-phenylpropanamide
CID 4893362
N-[3-(2,1,3-benzoxadiazol-4-ylamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 71573942
N-(2,1,3-benzoxadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 4895558
N-(2,1,3-benzoxadiazol-4-yl)-2-[4-(4-fluorobenzyl)piperazin-1-yl]acetamide
CID 17148990
N-(2,1,3-benzoxadiazol-4-yl)-2-{4-[3-(trifluoromethyl)benzyl]piperazin-1-yl}acetamide
CID 17149022
N-(2,1,3-benzoxadiazol-4-yl)-2-[4-(2-fluorobenzyl)piperazin-1-yl]acetamide
CID 17149061

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide (CID 166627338) is N-(2,1,3-benzoxadiazol-4-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-4-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-4-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide is C#CC(=O)N(c1cccc2nonc12)C(C(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of N-(2,1,3-benzoxadiazol-4-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide?
The InChIKey is KQIZOIQWXGUIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3/c1-2-21(29)28(20-15-9-14-19-22(20)27-31-26-19)23(18-12-7-4-8-13-18)24(30)25-16-17-10-5-3-6-11-17/h1,3-15,23H,16H2,(H,25,30).
What are the key properties of N-(2,1,3-benzoxadiazol-4-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide?
N-(2,1,3-benzoxadiazol-4-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide has a molecular weight of 410.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-4-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide is sourced from PubChem (CID 166627338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).