2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide

C13H17ClN4OS — CID 65474687

IUPAC2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C13H17ClN4OS/c1-3-4-8(2)16-11(19)7-15-12-9(14)5-6-10-13(12)18-20-17-10/h5-6,8,15H,3-4,7H2,1-2H3,(H,16,19)
InChIKeyMQBWURZMBVRUGE-UHFFFAOYSA-N
MW312.83 g/mol
LogP3.06
Rot. Bonds6

About 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide

2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide (PubChem CID 65474687) has the molecular formula C13H17ClN4OS and a molecular weight of 312.83 g/mol. Its IUPAC name is 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide.

Molecular Properties

Compound Name2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide
PubChem CID65474687
Molecular FormulaC13H17ClN4OS
Molecular Weight312.83 g/mol
Exact Mass312.08
IUPAC Name2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C13H17ClN4OS/c1-3-4-8(2)16-11(19)7-15-12-9(14)5-6-10-13(12)18-20-17-10/h5-6,8,15H,3-4,7H2,1-2H3,(H,16,19)
InChIKeyMQBWURZMBVRUGE-UHFFFAOYSA-N
XLogP3.06
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.83
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-carbamoyl-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]acetamide
CID 65475451
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N,N-diethylacetamide
CID 65475258
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-(2-methoxyethyl)acetamide
CID 65474290
(2R)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid
CID 107567148
1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol
CID 114249504
5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine
CID 83156138
3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 65474532
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 17335846
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 2994664
3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide
CID 65476115
ethyl 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethanimidate
CID 123391459
2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine
CID 103390190

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide?
The IUPAC name of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide (CID 65474687) is 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide.
What is the SMILES notation for 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide?
The canonical SMILES for 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide is CCCC(C)NC(=O)CNc1c(Cl)ccc2nsnc12.
What is the InChIKey of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide?
The InChIKey is MQBWURZMBVRUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4OS/c1-3-4-8(2)16-11(19)7-15-12-9(14)5-6-10-13(12)18-20-17-10/h5-6,8,15H,3-4,7H2,1-2H3,(H,16,19).
What are the key properties of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide?
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide has a molecular weight of 312.83 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide is sourced from PubChem (CID 65474687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).