N-[1-(6-oxo-1H-pyrimidin-2-yl)ethyl]-2,1,3-benzothiadiazole-4-carboxamide

C13H11N5O2S — CID 166387595

IUPACN-[1-(6-oxo-1H-pyrimidin-2-yl)ethyl]-2,1,3-benzothiadiazole-4-carboxamide
SMILESCC(NC(=O)c1cccc2nsnc12)c1nccc(=O)[nH]1
InChIInChI=1S/C13H11N5O2S/c1-7(12-14-6-5-10(19)16-12)15-13(20)8-3-2-4-9-11(8)18-21-17-9/h2-7H,1H3,(H,15,20)(H,14,16,19)
InChIKeyKYUSPIPHTQYSLY-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.27
Rot. Bonds3

About N-[1-(6-oxo-1H-pyrimidin-2-yl)ethyl]-2,1,3-benzothiadiazole-4-carboxamide

N-[1-(6-oxo-1H-pyrimidin-2-yl)ethyl]-2,1,3-benzothiadiazole-4-carboxamide (PubChem CID 166387595) has the molecular formula C13H11N5O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is N-[1-(6-oxo-1H-pyrimidin-2-yl)ethyl]-2,1,3-benzothiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(6-oxo-1H-pyrimidin-2-yl)ethyl]-2,1,3-benzothiadiazole-4-carboxamide
PubChem CID166387595
Molecular FormulaC13H11N5O2S
Molecular Weight301.33 g/mol
Exact Mass301.06
IUPAC NameN-[1-(6-oxo-1H-pyrimidin-2-yl)ethyl]-2,1,3-benzothiadiazole-4-carboxamide
SMILESCC(NC(=O)c1cccc2nsnc12)c1nccc(=O)[nH]1
InChIInChI=1S/C13H11N5O2S/c1-7(12-14-6-5-10(19)16-12)15-13(20)8-3-2-4-9-11(8)18-21-17-9/h2-7H,1H3,(H,15,20)(H,14,16,19)
InChIKeyKYUSPIPHTQYSLY-UHFFFAOYSA-N
XLogP1.27
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-oxo-1H-pyrimidin-2-yl)ethyl]-2,1,3-benzothiadiazole-4-carboxamide?
The IUPAC name of N-[1-(6-oxo-1H-pyrimidin-2-yl)ethyl]-2,1,3-benzothiadiazole-4-carboxamide (CID 166387595) is N-[1-(6-oxo-1H-pyrimidin-2-yl)ethyl]-2,1,3-benzothiadiazole-4-carboxamide.
What is the SMILES notation for N-[1-(6-oxo-1H-pyrimidin-2-yl)ethyl]-2,1,3-benzothiadiazole-4-carboxamide?
The canonical SMILES for N-[1-(6-oxo-1H-pyrimidin-2-yl)ethyl]-2,1,3-benzothiadiazole-4-carboxamide is CC(NC(=O)c1cccc2nsnc12)c1nccc(=O)[nH]1.
What is the InChIKey of N-[1-(6-oxo-1H-pyrimidin-2-yl)ethyl]-2,1,3-benzothiadiazole-4-carboxamide?
The InChIKey is KYUSPIPHTQYSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S/c1-7(12-14-6-5-10(19)16-12)15-13(20)8-3-2-4-9-11(8)18-21-17-9/h2-7H,1H3,(H,15,20)(H,14,16,19).
What are the key properties of N-[1-(6-oxo-1H-pyrimidin-2-yl)ethyl]-2,1,3-benzothiadiazole-4-carboxamide?
N-[1-(6-oxo-1H-pyrimidin-2-yl)ethyl]-2,1,3-benzothiadiazole-4-carboxamide has a molecular weight of 301.33 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-oxo-1H-pyrimidin-2-yl)ethyl]-2,1,3-benzothiadiazole-4-carboxamide is sourced from PubChem (CID 166387595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).