N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H19ClN6OS2 — CID 16500730

IUPACN-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)Nc1cccc2nsnc12
InChIInChI=1S/C21H19ClN6OS2/c22-15-9-4-3-8-14(15)20-24-25-21(28(20)13-6-1-2-7-13)30-12-18(29)23-16-10-5-11-17-19(16)27-31-26-17/h3-5,8-11,13H,1-2,6-7,12H2,(H,23,29)
InChIKeyCRFNHFABQSXZEX-UHFFFAOYSA-N
MW471.01 g/mol
LogP5.45
Rot. Bonds6

About N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16500730) has the molecular formula C21H19ClN6OS2 and a molecular weight of 471.01 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16500730
Molecular FormulaC21H19ClN6OS2
Molecular Weight471.01 g/mol
Exact Mass470.08
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)Nc1cccc2nsnc12
InChIInChI=1S/C21H19ClN6OS2/c22-15-9-4-3-8-14(15)20-24-25-21(28(20)13-6-1-2-7-13)30-12-18(29)23-16-10-5-11-17-19(16)27-31-26-17/h3-5,8-11,13H,1-2,6-7,12H2,(H,23,29)
InChIKeyCRFNHFABQSXZEX-UHFFFAOYSA-N
XLogP5.45
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.01
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500783
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 42964777
N-(4-acetamidophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500782
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9264704
N-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16571736
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 40753676
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2387903
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 24566709
N-(3-chloro-2-methylphenyl)-2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19213251
N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500683
N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7417100
N-(2-chloro-3-pyridinyl)-2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4240315

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16500730) is N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)Nc1cccc2nsnc12.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CRFNHFABQSXZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6OS2/c22-15-9-4-3-8-14(15)20-24-25-21(28(20)13-6-1-2-7-13)30-12-18(29)23-16-10-5-11-17-19(16)27-31-26-17/h3-5,8-11,13H,1-2,6-7,12H2,(H,23,29).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 471.01 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16500730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).