1-(cyclopropylmethyl)-3-methyl-5-(5-methyl-3-pyridinyl)-2,1,3-benzothiadiazole

C17H19N3S — CID 118040900

IUPAC1-(cyclopropylmethyl)-3-methyl-5-(5-methyl-3-pyridinyl)-2,1,3-benzothiadiazole
SMILESCc1cncc(-c2ccc3c(c2)N(C)SN3CC2CC2)c1
InChIInChI=1S/C17H19N3S/c1-12-7-15(10-18-9-12)14-5-6-16-17(8-14)19(2)21-20(16)11-13-3-4-13/h5-10,13H,3-4,11H2,1-2H3
InChIKeyUZVADEFJMHMVMC-UHFFFAOYSA-N
MW297.43 g/mol
LogP4.29
Rot. Bonds3

About 1-(cyclopropylmethyl)-3-methyl-5-(5-methyl-3-pyridinyl)-2,1,3-benzothiadiazole

1-(cyclopropylmethyl)-3-methyl-5-(5-methyl-3-pyridinyl)-2,1,3-benzothiadiazole (PubChem CID 118040900) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-methyl-5-(5-methyl-3-pyridinyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-methyl-5-(5-methyl-3-pyridinyl)-2,1,3-benzothiadiazole
PubChem CID118040900
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name1-(cyclopropylmethyl)-3-methyl-5-(5-methyl-3-pyridinyl)-2,1,3-benzothiadiazole
SMILESCc1cncc(-c2ccc3c(c2)N(C)SN3CC2CC2)c1
InChIInChI=1S/C17H19N3S/c1-12-7-15(10-18-9-12)14-5-6-16-17(8-14)19(2)21-20(16)11-13-3-4-13/h5-10,13H,3-4,11H2,1-2H3
InChIKeyUZVADEFJMHMVMC-UHFFFAOYSA-N
XLogP4.29
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-methyl-5-(5-methyl-3-pyridinyl)-2,1,3-benzothiadiazole?
The IUPAC name of 1-(cyclopropylmethyl)-3-methyl-5-(5-methyl-3-pyridinyl)-2,1,3-benzothiadiazole (CID 118040900) is 1-(cyclopropylmethyl)-3-methyl-5-(5-methyl-3-pyridinyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-methyl-5-(5-methyl-3-pyridinyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 1-(cyclopropylmethyl)-3-methyl-5-(5-methyl-3-pyridinyl)-2,1,3-benzothiadiazole is Cc1cncc(-c2ccc3c(c2)N(C)SN3CC2CC2)c1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-methyl-5-(5-methyl-3-pyridinyl)-2,1,3-benzothiadiazole?
The InChIKey is UZVADEFJMHMVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-12-7-15(10-18-9-12)14-5-6-16-17(8-14)19(2)21-20(16)11-13-3-4-13/h5-10,13H,3-4,11H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-3-methyl-5-(5-methyl-3-pyridinyl)-2,1,3-benzothiadiazole?
1-(cyclopropylmethyl)-3-methyl-5-(5-methyl-3-pyridinyl)-2,1,3-benzothiadiazole has a molecular weight of 297.43 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-methyl-5-(5-methyl-3-pyridinyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 118040900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).