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

C24H26N4OS — CID 46304393

IUPACN-(2,5-dimethylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
SMILESCc1ccc(C)c(NC(=O)CCSc2nnc3cc(C)c4cc(C)cc(C)c4n23)c1
InChIInChI=1S/C24H26N4OS/c1-14-6-7-16(3)20(12-14)25-22(29)8-9-30-24-27-26-21-13-17(4)19-11-15(2)10-18(5)23(19)28(21)24/h6-7,10-13H,8-9H2,1-5H3,(H,25,29)
InChIKeyCYGJIXNHULCXNZ-UHFFFAOYSA-N
MW418.57 g/mol
LogP5.55
Rot. Bonds5

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

N-(2,5-dimethylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (PubChem CID 46304393) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
PubChem CID46304393
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC NameN-(2,5-dimethylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
SMILESCc1ccc(C)c(NC(=O)CCSc2nnc3cc(C)c4cc(C)cc(C)c4n23)c1
InChIInChI=1S/C24H26N4OS/c1-14-6-7-16(3)20(12-14)25-22(29)8-9-30-24-27-26-21-13-17(4)19-11-15(2)10-18(5)23(19)28(21)24/h6-7,10-13H,8-9H2,1-5H3,(H,25,29)
InChIKeyCYGJIXNHULCXNZ-UHFFFAOYSA-N
XLogP5.55
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethoxyphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 39758475
N-(2-chlorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 16957888
ethyl 4,5-dimethyl-2-[3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate
CID 46304484
N-(4-morpholin-4-ylsulfonylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304417
3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 39758324
N-(3-acetylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1153315
N-(2,4-dimethylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304338
3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 39758336
N-[(4-fluorophenyl)methyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 17447207
N-(3-acetylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304164
N-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304167
N-(5-chloro-2-methoxyphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304168

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?
The IUPAC name of N-(2,5-dimethylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (CID 46304393) is N-(2,5-dimethylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is Cc1ccc(C)c(NC(=O)CCSc2nnc3cc(C)c4cc(C)cc(C)c4n23)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?
The InChIKey is CYGJIXNHULCXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-14-6-7-16(3)20(12-14)25-22(29)8-9-30-24-27-26-21-13-17(4)19-11-15(2)10-18(5)23(19)28(21)24/h6-7,10-13H,8-9H2,1-5H3,(H,25,29).
What are the key properties of N-(2,5-dimethylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?
N-(2,5-dimethylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide has a molecular weight of 418.57 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is sourced from PubChem (CID 46304393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).