N-(1,3-benzothiazol-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide

C21H19N5OS2 — CID 650241

IUPACN-(1,3-benzothiazol-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
SMILESCC1(C)Cc2ccccc2-c2nnc(SCC(=O)Nc3nc4ccccc4s3)n21
InChIInChI=1S/C21H19N5OS2/c1-21(2)11-13-7-3-4-8-14(13)18-24-25-20(26(18)21)28-12-17(27)23-19-22-15-9-5-6-10-16(15)29-19/h3-10H,11-12H2,1-2H3,(H,22,23,27)
InChIKeyDHRGRPNBXWXVTD-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.58
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide (PubChem CID 650241) has the molecular formula C21H19N5OS2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
PubChem CID650241
Molecular FormulaC21H19N5OS2
Molecular Weight421.55 g/mol
Exact Mass421.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
SMILESCC1(C)Cc2ccccc2-c2nnc(SCC(=O)Nc3nc4ccccc4s3)n21
InChIInChI=1S/C21H19N5OS2/c1-21(2)11-13-7-3-4-8-14(13)18-24-25-20(26(18)21)28-12-17(27)23-19-22-15-9-5-6-10-16(15)29-19/h3-10H,11-12H2,1-2H3,(H,22,23,27)
InChIKeyDHRGRPNBXWXVTD-UHFFFAOYSA-N
XLogP4.58
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 1140102
N'-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetyl]benzohydrazide
CID 1140105
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2197373
3-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoic acid
CID 4713857
N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301651
N-(1,3-benzothiazol-2-yl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30859738
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725459
N-(1,3-benzothiazol-2-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 43812907
N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730046
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethanone
CID 1147095
N-(1,3-benzothiazol-2-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1374112
N-(1,3-benzothiazol-2-yl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136750

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide (CID 650241) is N-(1,3-benzothiazol-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide is CC1(C)Cc2ccccc2-c2nnc(SCC(=O)Nc3nc4ccccc4s3)n21.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide?
The InChIKey is DHRGRPNBXWXVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS2/c1-21(2)11-13-7-3-4-8-14(13)18-24-25-20(26(18)21)28-12-17(27)23-19-22-15-9-5-6-10-16(15)29-19/h3-10H,11-12H2,1-2H3,(H,22,23,27).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide has a molecular weight of 421.55 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 650241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).