5-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2,2-dimethylpentanenitrile

C13H14Cl2N4S — CID 65473689

IUPAC5-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C13H14Cl2N4S/c1-13(2,7-16)4-3-5-17-10-8(14)6-9(15)11-12(10)19-20-18-11/h6,17H,3-5H2,1-2H3
InChIKeyFIDOUJIAKJWSQD-UHFFFAOYSA-N
MW329.26 g/mol
LogP4.74
Rot. Bonds5

About 5-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2,2-dimethylpentanenitrile

5-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2,2-dimethylpentanenitrile (PubChem CID 65473689) has the molecular formula C13H14Cl2N4S and a molecular weight of 329.26 g/mol. Its IUPAC name is 5-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2,2-dimethylpentanenitrile
PubChem CID65473689
Molecular FormulaC13H14Cl2N4S
Molecular Weight329.26 g/mol
Exact Mass328.03
IUPAC Name5-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C13H14Cl2N4S/c1-13(2,7-16)4-3-5-17-10-8(14)6-9(15)11-12(10)19-20-18-11/h6,17H,3-5H2,1-2H3
InChIKeyFIDOUJIAKJWSQD-UHFFFAOYSA-N
XLogP4.74
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2,2-dimethylpentanenitrile (CID 65473689) is 5-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCNc1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of 5-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2,2-dimethylpentanenitrile?
The InChIKey is FIDOUJIAKJWSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4S/c1-13(2,7-16)4-3-5-17-10-8(14)6-9(15)11-12(10)19-20-18-11/h6,17H,3-5H2,1-2H3.
What are the key properties of 5-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2,2-dimethylpentanenitrile?
5-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2,2-dimethylpentanenitrile has a molecular weight of 329.26 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65473689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).