2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide

C21H23N7O2S2 — CID 24668102

IUPAC2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3nnc(C(CC)CC)s3)nnc12
InChIInChI=1S/C21H23N7O2S2/c1-4-11-27-18(30)14-9-7-8-10-15(14)28-20(27)25-26-21(28)31-12-16(29)22-19-24-23-17(32-19)13(5-2)6-3/h4,7-10,13H,1,5-6,11-12H2,2-3H3,(H,22,24,29)
InChIKeyGYZWONQBLNSHBG-UHFFFAOYSA-N
MW469.60 g/mol
LogP3.72
Rot. Bonds9

About 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide

2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 24668102) has the molecular formula C21H23N7O2S2 and a molecular weight of 469.60 g/mol. Its IUPAC name is 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID24668102
Molecular FormulaC21H23N7O2S2
Molecular Weight469.60 g/mol
Exact Mass469.14
IUPAC Name2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3nnc(C(CC)CC)s3)nnc12
InChIInChI=1S/C21H23N7O2S2/c1-4-11-27-18(30)14-9-7-8-10-15(14)28-20(27)25-26-21(28)31-12-16(29)22-19-24-23-17(32-19)13(5-2)6-3/h4,7-10,13H,1,5-6,11-12H2,2-3H3,(H,22,24,29)
InChIKeyGYZWONQBLNSHBG-UHFFFAOYSA-N
XLogP3.72
TPSA107.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide with MolForge

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Related Compounds

N-[(2R)-butan-2-yl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705409
2,2-dimethyl-N-[4-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 24647266
N-(3,5-dimethylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705431
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 2700818
N-(2-bromophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705443
N-(4-tert-butylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2428311
methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate
CID 2412870
methyl 4,5-dimethyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2482846
N-(1-cyclopropylethyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 51215040
N-hexyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 40681273
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 38209266
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 55590602

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide (CID 24668102) is 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3nnc(C(CC)CC)s3)nnc12.
What is the InChIKey of 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is GYZWONQBLNSHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2S2/c1-4-11-27-18(30)14-9-7-8-10-15(14)28-20(27)25-26-21(28)31-12-16(29)22-19-24-23-17(32-19)13(5-2)6-3/h4,7-10,13H,1,5-6,11-12H2,2-3H3,(H,22,24,29).
What are the key properties of 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide?
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 469.60 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 24668102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).