N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide

C18H14N4O3S — CID 71803290

IUPACN-[4-(2-carbamoylphenoxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESNC(=O)c1ccccc1OCC#CCNC(=O)c1ccc2nsnc2c1
InChIInChI=1S/C18H14N4O3S/c19-17(23)13-5-1-2-6-16(13)25-10-4-3-9-20-18(24)12-7-8-14-15(11-12)22-26-21-14/h1-2,5-8,11H,9-10H2,(H2,19,23)(H,20,24)
InChIKeyZCUPQFODXWLJPS-UHFFFAOYSA-N
MW366.40 g/mol
LogP1.60
Rot. Bonds5

About N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 71803290) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2-carbamoylphenoxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID71803290
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC NameN-[4-(2-carbamoylphenoxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESNC(=O)c1ccccc1OCC#CCNC(=O)c1ccc2nsnc2c1
InChIInChI=1S/C18H14N4O3S/c19-17(23)13-5-1-2-6-16(13)25-10-4-3-9-20-18(24)12-7-8-14-15(11-12)22-26-21-14/h1-2,5-8,11H,9-10H2,(H2,19,23)(H,20,24)
InChIKeyZCUPQFODXWLJPS-UHFFFAOYSA-N
XLogP1.60
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(2-carbamoylphenoxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 71803290) is N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide is NC(=O)c1ccccc1OCC#CCNC(=O)c1ccc2nsnc2c1.
What is the InChIKey of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is ZCUPQFODXWLJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S/c19-17(23)13-5-1-2-6-16(13)25-10-4-3-9-20-18(24)12-7-8-14-15(11-12)22-26-21-14/h1-2,5-8,11H,9-10H2,(H2,19,23)(H,20,24).
What are the key properties of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 366.40 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 71803290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).