N-[(6-methylpyrimidin-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide

C13H11N5OS — CID 122263384

IUPACN-[(6-methylpyrimidin-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1cc(CNC(=O)c2ccc3nsnc3c2)ncn1
InChIInChI=1S/C13H11N5OS/c1-8-4-10(16-7-15-8)6-14-13(19)9-2-3-11-12(5-9)18-20-17-11/h2-5,7H,6H2,1H3,(H,14,19)
InChIKeyPVBSNPDQGYLJTG-UHFFFAOYSA-N
MW285.33 g/mol
LogP1.72
Rot. Bonds3

About N-[(6-methylpyrimidin-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[(6-methylpyrimidin-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 122263384) has the molecular formula C13H11N5OS and a molecular weight of 285.33 g/mol. Its IUPAC name is N-[(6-methylpyrimidin-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(6-methylpyrimidin-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID122263384
Molecular FormulaC13H11N5OS
Molecular Weight285.33 g/mol
Exact Mass285.07
IUPAC NameN-[(6-methylpyrimidin-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1cc(CNC(=O)c2ccc3nsnc3c2)ncn1
InChIInChI=1S/C13H11N5OS/c1-8-4-10(16-7-15-8)6-14-13(19)9-2-3-11-12(5-9)18-20-17-11/h2-5,7H,6H2,1H3,(H,14,19)
InChIKeyPVBSNPDQGYLJTG-UHFFFAOYSA-N
XLogP1.72
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 121122678
N-[(6-methylpyrimidin-4-yl)methyl]-4-phenoxybenzamide
CID 122263471
N-[(6-methylpyrimidin-4-yl)methyl]-3-pyrazol-1-ylbenzamide
CID 122263530
N-[(6-methylpyrimidin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 122263448
N-[(6-methylpyrimidin-4-yl)methyl]acetamide
CID 122263436
2-methyl-N-[(6-methylpyrimidin-4-yl)methyl]benzamide
CID 70846240
2-(4-methylbenzoyl)-N-[(6-methylpyrimidin-4-yl)methyl]benzamide
CID 122263270
2,6-dimethoxy-N-[(6-methylpyrimidin-4-yl)methyl]benzamide
CID 122263254
2-(2-methylphenyl)-N-[(6-methylpyrimidin-4-yl)methyl]acetamide
CID 122263387
4-methyl-N-[(6-methylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide
CID 122263537
2,4-difluoro-N-[(6-methylpyrimidin-4-yl)methyl]benzamide
CID 122263261
N-[(2S)-2-methoxy-2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 97417689

Frequently Asked Questions

What is the IUPAC name of N-[(6-methylpyrimidin-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[(6-methylpyrimidin-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 122263384) is N-[(6-methylpyrimidin-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[(6-methylpyrimidin-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[(6-methylpyrimidin-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide is Cc1cc(CNC(=O)c2ccc3nsnc3c2)ncn1.
What is the InChIKey of N-[(6-methylpyrimidin-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is PVBSNPDQGYLJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5OS/c1-8-4-10(16-7-15-8)6-14-13(19)9-2-3-11-12(5-9)18-20-17-11/h2-5,7H,6H2,1H3,(H,14,19).
What are the key properties of N-[(6-methylpyrimidin-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[(6-methylpyrimidin-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 285.33 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methylpyrimidin-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 122263384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).