N-(1,1-dioxothiolan-3-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

C19H22N4O3S2 — CID 4793397

IUPACN-(1,1-dioxothiolan-3-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)NC3CCS(=O)(=O)C3)n12
InChIInChI=1S/C19H22N4O3S2/c1-11-6-13(3)18-15(7-11)12(2)8-16-21-22-19(23(16)18)27-9-17(24)20-14-4-5-28(25,26)10-14/h6-8,14H,4-5,9-10H2,1-3H3,(H,20,24)
InChIKeySXTVSVWEZLCUSZ-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.20
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 4793397) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
PubChem CID4793397
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)NC3CCS(=O)(=O)C3)n12
InChIInChI=1S/C19H22N4O3S2/c1-11-6-13(3)18-15(7-11)12(2)8-16-21-22-19(23(16)18)27-9-17(24)20-14-4-5-28(25,26)10-14/h6-8,14H,4-5,9-10H2,1-3H3,(H,20,24)
InChIKeySXTVSVWEZLCUSZ-UHFFFAOYSA-N
XLogP2.20
TPSA93.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 7380638
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7845142
N-[(4-fluorophenyl)methyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 17447207
N-(2-chlorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 16957888
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2551317
N-(3-acetylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1153315
N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 18098536
2-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 25340285
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9378076
N-(2,5-dimethylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304393
N-(3-methoxyphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1153321
N-cyclohexyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1143807

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 4793397) is N-(1,1-dioxothiolan-3-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)NC3CCS(=O)(=O)C3)n12.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The InChIKey is SXTVSVWEZLCUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-11-6-13(3)18-15(7-11)12(2)8-16-21-22-19(23(16)18)27-9-17(24)20-14-4-5-28(25,26)10-14/h6-8,14H,4-5,9-10H2,1-3H3,(H,20,24).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 418.54 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 4793397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).