N-[(3,4-dimethylphenyl)carbamoyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C23H24N6O3S — CID 27266200

IUPACN-[(3,4-dimethylphenyl)carbamoyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCCCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)Nc3ccc(C)c(C)c3)nnc12
InChIInChI=1S/C23H24N6O3S/c1-4-11-28-20(31)17-7-5-6-8-18(17)29-22(28)26-27-23(29)33-13-19(30)25-21(32)24-16-10-9-14(2)15(3)12-16/h5-10,12H,4,11,13H2,1-3H3,(H2,24,25,30,32)
InChIKeyMCRCXEMBSGIIBP-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.51
Rot. Bonds6

About N-[(3,4-dimethylphenyl)carbamoyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-[(3,4-dimethylphenyl)carbamoyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 27266200) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)carbamoyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)carbamoyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
PubChem CID27266200
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC NameN-[(3,4-dimethylphenyl)carbamoyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCCCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)Nc3ccc(C)c(C)c3)nnc12
InChIInChI=1S/C23H24N6O3S/c1-4-11-28-20(31)17-7-5-6-8-18(17)29-22(28)26-27-23(29)33-13-19(30)25-21(32)24-16-10-9-14(2)15(3)12-16/h5-10,12H,4,11,13H2,1-3H3,(H2,24,25,30,32)
InChIKeyMCRCXEMBSGIIBP-UHFFFAOYSA-N
XLogP3.51
TPSA110.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dimethylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432658
2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2493031
N-(5-fluoro-2-methylphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2492984
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 16511803
1-(2-oxopropylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493344
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7257444
N-(3-fluoro-4-methylphenyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 27059101
N-(2,6-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493442
4-(difluoromethoxy)-N-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzamide
CID 46689341
N-cyclopropyl-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493452
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 16516994
N-(2,4-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493425

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)carbamoyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3,4-dimethylphenyl)carbamoyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 27266200) is N-[(3,4-dimethylphenyl)carbamoyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)carbamoyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)carbamoyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is CCCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)Nc3ccc(C)c(C)c3)nnc12.
What is the InChIKey of N-[(3,4-dimethylphenyl)carbamoyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The InChIKey is MCRCXEMBSGIIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-4-11-28-20(31)17-7-5-6-8-18(17)29-22(28)26-27-23(29)33-13-19(30)25-21(32)24-16-10-9-14(2)15(3)12-16/h5-10,12H,4,11,13H2,1-3H3,(H2,24,25,30,32).
What are the key properties of N-[(3,4-dimethylphenyl)carbamoyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
N-[(3,4-dimethylphenyl)carbamoyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 464.55 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)carbamoyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 27266200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).