N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carboxamide

C13H16N4OS — CID 804374

IUPACN-(2,1,3-benzothiadiazol-5-yl)azepane-1-carboxamide
SMILESO=C(Nc1ccc2nsnc2c1)N1CCCCCC1
InChIInChI=1S/C13H16N4OS/c18-13(17-7-3-1-2-4-8-17)14-10-5-6-11-12(9-10)16-19-15-11/h5-6,9H,1-4,7-8H2,(H,14,18)
InChIKeyINDOSJJRBSABMR-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.10
Rot. Bonds1

About N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carboxamide

N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carboxamide (PubChem CID 804374) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-yl)azepane-1-carboxamide
PubChem CID804374
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC NameN-(2,1,3-benzothiadiazol-5-yl)azepane-1-carboxamide
SMILESO=C(Nc1ccc2nsnc2c1)N1CCCCCC1
InChIInChI=1S/C13H16N4OS/c18-13(17-7-3-1-2-4-8-17)14-10-5-6-11-12(9-10)16-19-15-11/h5-6,9H,1-4,7-8H2,(H,14,18)
InChIKeyINDOSJJRBSABMR-UHFFFAOYSA-N
XLogP3.10
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carboxamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carboxamide (CID 804374) is N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carboxamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carboxamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carboxamide is O=C(Nc1ccc2nsnc2c1)N1CCCCCC1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carboxamide?
The InChIKey is INDOSJJRBSABMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c18-13(17-7-3-1-2-4-8-17)14-10-5-6-11-12(9-10)16-19-15-11/h5-6,9H,1-4,7-8H2,(H,14,18).
What are the key properties of N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carboxamide?
N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carboxamide has a molecular weight of 276.36 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carboxamide is sourced from PubChem (CID 804374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).