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

C17H18N4OS — CID 139505531

IUPAC4-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)butanamide
SMILESCc1ccc(C(CCN)C(=O)Nc2ccc3nnsc3c2)cc1
InChIInChI=1S/C17H18N4OS/c1-11-2-4-12(5-3-11)14(8-9-18)17(22)19-13-6-7-15-16(10-13)23-21-20-15/h2-7,10,14H,8-9,18H2,1H3,(H,19,22)
InChIKeyJNLPYCFVHHJEIG-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.07
Rot. Bonds5

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

4-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)butanamide (PubChem CID 139505531) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 4-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)butanamide.

Molecular Properties

Compound Name4-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)butanamide
PubChem CID139505531
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name4-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)butanamide
SMILESCc1ccc(C(CCN)C(=O)Nc2ccc3nnsc3c2)cc1
InChIInChI=1S/C17H18N4OS/c1-11-2-4-12(5-3-11)14(8-9-18)17(22)19-13-6-7-15-16(10-13)23-21-20-15/h2-7,10,14H,8-9,18H2,1H3,(H,19,22)
InChIKeyJNLPYCFVHHJEIG-UHFFFAOYSA-N
XLogP3.07
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)butanamide?
The IUPAC name of 4-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)butanamide (CID 139505531) is 4-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)butanamide.
What is the SMILES notation for 4-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)butanamide?
The canonical SMILES for 4-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)butanamide is Cc1ccc(C(CCN)C(=O)Nc2ccc3nnsc3c2)cc1.
What is the InChIKey of 4-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)butanamide?
The InChIKey is JNLPYCFVHHJEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-11-2-4-12(5-3-11)14(8-9-18)17(22)19-13-6-7-15-16(10-13)23-21-20-15/h2-7,10,14H,8-9,18H2,1H3,(H,19,22).
What are the key properties of 4-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)butanamide?
4-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)butanamide has a molecular weight of 326.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)butanamide is sourced from PubChem (CID 139505531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).