N-(1,3-benzothiazol-2-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

C22H19N5OS2 — CID 1374112

IUPACN-(1,3-benzothiazol-2-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1cc2cc(C)c3nnc(SCC(=O)Nc4nc5ccccc5s4)n3c2cc1C
InChIInChI=1S/C22H19N5OS2/c1-12-8-15-9-14(3)20-25-26-22(27(20)17(15)10-13(12)2)29-11-19(28)24-21-23-16-6-4-5-7-18(16)30-21/h4-10H,11H2,1-3H3,(H,23,24,28)
InChIKeyRKPIBMXVCPRNJR-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.15
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 1374112) has the molecular formula C22H19N5OS2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
PubChem CID1374112
Molecular FormulaC22H19N5OS2
Molecular Weight433.56 g/mol
Exact Mass433.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1cc2cc(C)c3nnc(SCC(=O)Nc4nc5ccccc5s4)n3c2cc1C
InChIInChI=1S/C22H19N5OS2/c1-12-8-15-9-14(3)20-25-26-22(27(20)17(15)10-13(12)2)29-11-19(28)24-21-23-16-6-4-5-7-18(16)30-21/h4-10H,11H2,1-3H3,(H,23,24,28)
InChIKeyRKPIBMXVCPRNJR-UHFFFAOYSA-N
XLogP5.15
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1374107
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1374059
2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 3189982
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2197373
N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730046
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725459
N'-acetyl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide
CID 1374106
N-(1,3-benzothiazol-2-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 43812907
N-(2-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1374021
2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1135608
N-(1,3-benzothiazol-2-yl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136750
N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301651

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The IUPAC name of 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) is N-(1,3-benzothiazol-2-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is Cc1cc2cc(C)c3nnc(SCC(=O)Nc4nc5ccccc5s4)n3c2cc1C.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The InChIKey is RKPIBMXVCPRNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS2/c1-12-8-15-9-14(3)20-25-26-22(27(20)17(15)10-13(12)2)29-11-19(28)24-21-23-16-6-4-5-7-18(16)30-21/h4-10H,11H2,1-3H3,(H,23,24,28).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 433.56 g/mol, XLogP of 5.15, 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-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 1374112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).