N-(2,1,3-benzothiadiazol-5-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide

C24H18N4O2S — CID 166626583

IUPACN-(2,1,3-benzothiadiazol-5-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc2nsnc2c1)C(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H18N4O2S/c1-2-22(29)28(19-13-14-20-21(15-19)27-31-26-20)23(18-11-7-4-8-12-18)24(30)25-16-17-9-5-3-6-10-17/h1,3-15,23H,16H2,(H,25,30)
InChIKeyMDROCJJFAZNKAG-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.72
Rot. Bonds6

About N-(2,1,3-benzothiadiazol-5-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide

N-(2,1,3-benzothiadiazol-5-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide (PubChem CID 166626583) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
PubChem CID166626583
Molecular FormulaC24H18N4O2S
Molecular Weight426.50 g/mol
Exact Mass426.12
IUPAC NameN-(2,1,3-benzothiadiazol-5-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc2nsnc2c1)C(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H18N4O2S/c1-2-22(29)28(19-13-14-20-21(15-19)27-31-26-20)23(18-11-7-4-8-12-18)24(30)25-16-17-9-5-3-6-10-17/h1,3-15,23H,16H2,(H,25,30)
InChIKeyMDROCJJFAZNKAG-UHFFFAOYSA-N
XLogP3.72
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide (CID 166626583) is N-(2,1,3-benzothiadiazol-5-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide is C#CC(=O)N(c1ccc2nsnc2c1)C(C(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide?
The InChIKey is MDROCJJFAZNKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S/c1-2-22(29)28(19-13-14-20-21(15-19)27-31-26-20)23(18-11-7-4-8-12-18)24(30)25-16-17-9-5-3-6-10-17/h1,3-15,23H,16H2,(H,25,30).
What are the key properties of N-(2,1,3-benzothiadiazol-5-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide?
N-(2,1,3-benzothiadiazol-5-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide has a molecular weight of 426.50 g/mol, XLogP of 3.72, 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-benzothiadiazol-5-yl)-N-[2-(benzylamino)-2-oxo-1-phenylethyl]prop-2-ynamide is sourced from PubChem (CID 166626583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).