N-[(1-acetylpyrrolidin-2-yl)methyl]-1,2,3-benzothiadiazole-5-carboxamide

C14H16N4O2S — CID 166316174

IUPACN-[(1-acetylpyrrolidin-2-yl)methyl]-1,2,3-benzothiadiazole-5-carboxamide
SMILESCC(=O)N1CCCC1CNC(=O)c1ccc2snnc2c1
InChIInChI=1S/C14H16N4O2S/c1-9(19)18-6-2-3-11(18)8-15-14(20)10-4-5-13-12(7-10)16-17-21-13/h4-5,7,11H,2-3,6,8H2,1H3,(H,15,20)
InChIKeyQISQWHKUZBIQHW-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.43
Rot. Bonds3

About N-[(1-acetylpyrrolidin-2-yl)methyl]-1,2,3-benzothiadiazole-5-carboxamide

N-[(1-acetylpyrrolidin-2-yl)methyl]-1,2,3-benzothiadiazole-5-carboxamide (PubChem CID 166316174) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is N-[(1-acetylpyrrolidin-2-yl)methyl]-1,2,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1-acetylpyrrolidin-2-yl)methyl]-1,2,3-benzothiadiazole-5-carboxamide
PubChem CID166316174
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC NameN-[(1-acetylpyrrolidin-2-yl)methyl]-1,2,3-benzothiadiazole-5-carboxamide
SMILESCC(=O)N1CCCC1CNC(=O)c1ccc2snnc2c1
InChIInChI=1S/C14H16N4O2S/c1-9(19)18-6-2-3-11(18)8-15-14(20)10-4-5-13-12(7-10)16-17-21-13/h4-5,7,11H,2-3,6,8H2,1H3,(H,15,20)
InChIKeyQISQWHKUZBIQHW-UHFFFAOYSA-N
XLogP1.43
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-acetylpyrrolidin-2-yl)methyl]-1,2,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[(1-acetylpyrrolidin-2-yl)methyl]-1,2,3-benzothiadiazole-5-carboxamide (CID 166316174) is N-[(1-acetylpyrrolidin-2-yl)methyl]-1,2,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[(1-acetylpyrrolidin-2-yl)methyl]-1,2,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[(1-acetylpyrrolidin-2-yl)methyl]-1,2,3-benzothiadiazole-5-carboxamide is CC(=O)N1CCCC1CNC(=O)c1ccc2snnc2c1.
What is the InChIKey of N-[(1-acetylpyrrolidin-2-yl)methyl]-1,2,3-benzothiadiazole-5-carboxamide?
The InChIKey is QISQWHKUZBIQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-9(19)18-6-2-3-11(18)8-15-14(20)10-4-5-13-12(7-10)16-17-21-13/h4-5,7,11H,2-3,6,8H2,1H3,(H,15,20).
What are the key properties of N-[(1-acetylpyrrolidin-2-yl)methyl]-1,2,3-benzothiadiazole-5-carboxamide?
N-[(1-acetylpyrrolidin-2-yl)methyl]-1,2,3-benzothiadiazole-5-carboxamide has a molecular weight of 304.38 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-acetylpyrrolidin-2-yl)methyl]-1,2,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 166316174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).