1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine

C14H17N5OS — CID 70727903

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine
SMILESCC(C)c1nc(CN(C)Cc2ccc3nsnc3c2)no1
InChIInChI=1S/C14H17N5OS/c1-9(2)14-15-13(16-20-14)8-19(3)7-10-4-5-11-12(6-10)18-21-17-11/h4-6,9H,7-8H2,1-3H3
InChIKeyKZEKGFDZVFAEQM-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.83
Rot. Bonds5

About 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine

1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine (PubChem CID 70727903) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine
PubChem CID70727903
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine
SMILESCC(C)c1nc(CN(C)Cc2ccc3nsnc3c2)no1
InChIInChI=1S/C14H17N5OS/c1-9(2)14-15-13(16-20-14)8-19(3)7-10-4-5-11-12(6-10)18-21-17-11/h4-6,9H,7-8H2,1-3H3
InChIKeyKZEKGFDZVFAEQM-UHFFFAOYSA-N
XLogP2.83
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine (CID 70727903) is 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine is CC(C)c1nc(CN(C)Cc2ccc3nsnc3c2)no1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine?
The InChIKey is KZEKGFDZVFAEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-9(2)14-15-13(16-20-14)8-19(3)7-10-4-5-11-12(6-10)18-21-17-11/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine?
1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine has a molecular weight of 303.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine is sourced from PubChem (CID 70727903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).