3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)propanamide

C16H16N4OS — CID 139505530

IUPAC3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)propanamide
SMILESCc1ccc(C(CN)C(=O)Nc2ccc3nnsc3c2)cc1
InChIInChI=1S/C16H16N4OS/c1-10-2-4-11(5-3-10)13(9-17)16(21)18-12-6-7-14-15(8-12)22-20-19-14/h2-8,13H,9,17H2,1H3,(H,18,21)
InChIKeyFWDYKEFOBNEVFG-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.68
Rot. Bonds4

About 3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)propanamide

3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)propanamide (PubChem CID 139505530) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)propanamide
PubChem CID139505530
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)propanamide
SMILESCc1ccc(C(CN)C(=O)Nc2ccc3nnsc3c2)cc1
InChIInChI=1S/C16H16N4OS/c1-10-2-4-11(5-3-10)13(9-17)16(21)18-12-6-7-14-15(8-12)22-20-19-14/h2-8,13H,9,17H2,1H3,(H,18,21)
InChIKeyFWDYKEFOBNEVFG-UHFFFAOYSA-N
XLogP2.68
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)propanamide?
The IUPAC name of 3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)propanamide (CID 139505530) is 3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)propanamide?
The canonical SMILES for 3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)propanamide is Cc1ccc(C(CN)C(=O)Nc2ccc3nnsc3c2)cc1.
What is the InChIKey of 3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)propanamide?
The InChIKey is FWDYKEFOBNEVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-10-2-4-11(5-3-10)13(9-17)16(21)18-12-6-7-14-15(8-12)22-20-19-14/h2-8,13H,9,17H2,1H3,(H,18,21).
What are the key properties of 3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)propanamide?
3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)propanamide has a molecular weight of 312.40 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)propanamide is sourced from PubChem (CID 139505530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).