5-chloro-N-(oxan-4-ylmethyl)-2,1,3-benzothiadiazol-4-amine

C12H14ClN3OS — CID 65473653

IUPAC5-chloro-N-(oxan-4-ylmethyl)-2,1,3-benzothiadiazol-4-amine
SMILESClc1ccc2nsnc2c1NCC1CCOCC1
InChIInChI=1S/C12H14ClN3OS/c13-9-1-2-10-12(16-18-15-10)11(9)14-7-8-3-5-17-6-4-8/h1-2,8,14H,3-7H2
InChIKeyDZMBSYREVVKCIA-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.18
Rot. Bonds3

About 5-chloro-N-(oxan-4-ylmethyl)-2,1,3-benzothiadiazol-4-amine

5-chloro-N-(oxan-4-ylmethyl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 65473653) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 5-chloro-N-(oxan-4-ylmethyl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-(oxan-4-ylmethyl)-2,1,3-benzothiadiazol-4-amine
PubChem CID65473653
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name5-chloro-N-(oxan-4-ylmethyl)-2,1,3-benzothiadiazol-4-amine
SMILESClc1ccc2nsnc2c1NCC1CCOCC1
InChIInChI=1S/C12H14ClN3OS/c13-9-1-2-10-12(16-18-15-10)11(9)14-7-8-3-5-17-6-4-8/h1-2,8,14H,3-7H2
InChIKeyDZMBSYREVVKCIA-UHFFFAOYSA-N
XLogP3.18
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(oxan-4-ylmethyl)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-(oxan-4-ylmethyl)-2,1,3-benzothiadiazol-4-amine (CID 65473653) is 5-chloro-N-(oxan-4-ylmethyl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-(oxan-4-ylmethyl)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-(oxan-4-ylmethyl)-2,1,3-benzothiadiazol-4-amine is Clc1ccc2nsnc2c1NCC1CCOCC1.
What is the InChIKey of 5-chloro-N-(oxan-4-ylmethyl)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is DZMBSYREVVKCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c13-9-1-2-10-12(16-18-15-10)11(9)14-7-8-3-5-17-6-4-8/h1-2,8,14H,3-7H2.
What are the key properties of 5-chloro-N-(oxan-4-ylmethyl)-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-(oxan-4-ylmethyl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 283.78 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(oxan-4-ylmethyl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65473653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).