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

C21H28N6O2S — CID 34792491

IUPACN-(1-ethylpiperidin-4-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCCCn1c(=O)c2ccccc2n2c(SCC(=O)NC3CCN(CC)CC3)nnc12
InChIInChI=1S/C21H28N6O2S/c1-3-11-26-19(29)16-7-5-6-8-17(16)27-20(26)23-24-21(27)30-14-18(28)22-15-9-12-25(4-2)13-10-15/h5-8,15H,3-4,9-14H2,1-2H3,(H,22,28)
InChIKeyOUTOYVLPVBPDFN-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.15
Rot. Bonds7

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

N-(1-ethylpiperidin-4-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 34792491) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-(1-ethylpiperidin-4-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-ethylpiperidin-4-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
PubChem CID34792491
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC NameN-(1-ethylpiperidin-4-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCCCn1c(=O)c2ccccc2n2c(SCC(=O)NC3CCN(CC)CC3)nnc12
InChIInChI=1S/C21H28N6O2S/c1-3-11-26-19(29)16-7-5-6-8-17(16)27-20(26)23-24-21(27)30-14-18(28)22-15-9-12-25(4-2)13-10-15/h5-8,15H,3-4,9-14H2,1-2H3,(H,22,28)
InChIKeyOUTOYVLPVBPDFN-UHFFFAOYSA-N
XLogP2.15
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclopropyl-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493452
N-cyclooctyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 41338785
3-[1-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-cyclopentylpropanamide
CID 50837240
1-(2-oxopropylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493344
N-cyclopropyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2591690
N-(2,6-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493442
2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2493031
2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16511861
N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 7685014
N-cyclohexyl-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 50837244
N-(1,2-diphenylethyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 46814607
3-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 26487114

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpiperidin-4-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-(1-ethylpiperidin-4-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 34792491) is N-(1-ethylpiperidin-4-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-ethylpiperidin-4-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-ethylpiperidin-4-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is CCCn1c(=O)c2ccccc2n2c(SCC(=O)NC3CCN(CC)CC3)nnc12.
What is the InChIKey of N-(1-ethylpiperidin-4-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The InChIKey is OUTOYVLPVBPDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-3-11-26-19(29)16-7-5-6-8-17(16)27-20(26)23-24-21(27)30-14-18(28)22-15-9-12-25(4-2)13-10-15/h5-8,15H,3-4,9-14H2,1-2H3,(H,22,28).
What are the key properties of N-(1-ethylpiperidin-4-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
N-(1-ethylpiperidin-4-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 428.56 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpiperidin-4-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 34792491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).