N-(1,3-benzothiazol-2-yl)-2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanylacetamide

C21H16N4OS2 — CID 43811388

IUPACN-(1,3-benzothiazol-2-yl)-2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc2cc(C#N)c(SCC(=O)Nc3nc4ccccc4s3)nc2cc1C
InChIInChI=1S/C21H16N4OS2/c1-12-7-14-9-15(10-22)20(23-17(14)8-13(12)2)27-11-19(26)25-21-24-16-5-3-4-6-18(16)28-21/h3-9H,11H2,1-2H3,(H,24,25,26)
InChIKeyXJCSTVVVBCELQV-UHFFFAOYSA-N
MW404.52 g/mol
LogP5.06
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanylacetamide

N-(1,3-benzothiazol-2-yl)-2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanylacetamide (PubChem CID 43811388) has the molecular formula C21H16N4OS2 and a molecular weight of 404.52 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanylacetamide
PubChem CID43811388
Molecular FormulaC21H16N4OS2
Molecular Weight404.52 g/mol
Exact Mass404.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc2cc(C#N)c(SCC(=O)Nc3nc4ccccc4s3)nc2cc1C
InChIInChI=1S/C21H16N4OS2/c1-12-7-14-9-15(10-22)20(23-17(14)8-13(12)2)27-11-19(26)25-21-24-16-5-3-4-6-18(16)28-21/h3-9H,11H2,1-2H3,(H,24,25,26)
InChIKeyXJCSTVVVBCELQV-UHFFFAOYSA-N
XLogP5.06
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide
CID 23861138
2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43811391
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide
CID 1164444
2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 43811402
2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide
CID 43811398
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 24584663
N-(1,3-benzothiazol-2-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 39765940
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)-3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide
CID 23746155
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 1164426
2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 43812452
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile
CID 43812425

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanylacetamide (CID 43811388) is N-(1,3-benzothiazol-2-yl)-2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanylacetamide is Cc1cc2cc(C#N)c(SCC(=O)Nc3nc4ccccc4s3)nc2cc1C.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanylacetamide?
The InChIKey is XJCSTVVVBCELQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS2/c1-12-7-14-9-15(10-22)20(23-17(14)8-13(12)2)27-11-19(26)25-21-24-16-5-3-4-6-18(16)28-21/h3-9H,11H2,1-2H3,(H,24,25,26).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanylacetamide?
N-(1,3-benzothiazol-2-yl)-2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanylacetamide has a molecular weight of 404.52 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 43811388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).