N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-(1,4-diazepan-1-yl)acetamide

C13H16ClN5OS — CID 65474146

IUPACN-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-(1,4-diazepan-1-yl)acetamide
SMILESO=C(CN1CCCNCC1)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C13H16ClN5OS/c14-9-2-3-10-13(18-21-17-10)12(9)16-11(20)8-19-6-1-4-15-5-7-19/h2-3,15H,1,4-8H2,(H,16,20)
InChIKeyCQYROONBRYSHNY-UHFFFAOYSA-N
MW325.83 g/mol
LogP1.58
Rot. Bonds3

About N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-(1,4-diazepan-1-yl)acetamide

N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-(1,4-diazepan-1-yl)acetamide (PubChem CID 65474146) has the molecular formula C13H16ClN5OS and a molecular weight of 325.83 g/mol. Its IUPAC name is N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-(1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-(1,4-diazepan-1-yl)acetamide
PubChem CID65474146
Molecular FormulaC13H16ClN5OS
Molecular Weight325.83 g/mol
Exact Mass325.08
IUPAC NameN-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-(1,4-diazepan-1-yl)acetamide
SMILESO=C(CN1CCCNCC1)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C13H16ClN5OS/c14-9-2-3-10-13(18-21-17-10)12(9)16-11(20)8-19-6-1-4-15-5-7-19/h2-3,15H,1,4-8H2,(H,16,20)
InChIKeyCQYROONBRYSHNY-UHFFFAOYSA-N
XLogP1.58
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.83
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(1,4-diazepan-1-yl)acetamide
CID 119906204
2-(1,4-diazepan-1-yl)-N-(2,5-dichlorophenyl)acetamide;hydrochloride
CID 119906433
2-(1,4-diazepan-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 43162514
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 2994664
2-(1,4-diazepan-1-yl)-N-(2,4-dichlorophenyl)acetamide
CID 55122695
N-(2-chloro-4,6-dimethylphenyl)-2-(1,4-diazepan-1-yl)acetamide;hydrochloride
CID 119906736
N-(5-chloro-2-pyridinyl)-2-piperazin-1-ylacetamide
CID 28881141
N-(4-bromo-2,3-dichlorophenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 107790106
N-(2-chloro-4-cyanophenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 107808016
2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide
CID 54773502
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838877
N-[4-(carbamoylamino)phenyl]-2-(1,4-diazepan-1-yl)acetamide
CID 62838478

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-(1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-(1,4-diazepan-1-yl)acetamide (CID 65474146) is N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-(1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-(1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-(1,4-diazepan-1-yl)acetamide is O=C(CN1CCCNCC1)Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-(1,4-diazepan-1-yl)acetamide?
The InChIKey is CQYROONBRYSHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5OS/c14-9-2-3-10-13(18-21-17-10)12(9)16-11(20)8-19-6-1-4-15-5-7-19/h2-3,15H,1,4-8H2,(H,16,20).
What are the key properties of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-(1,4-diazepan-1-yl)acetamide?
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-(1,4-diazepan-1-yl)acetamide has a molecular weight of 325.83 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-(1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 65474146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).