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

C24H23N5O2S — CID 4804857

IUPAC2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC3CCCc4ccccc43)nnc12
InChIInChI=1S/C24H23N5O2S/c1-2-14-28-22(31)18-11-5-6-13-20(18)29-23(28)26-27-24(29)32-15-21(30)25-19-12-7-9-16-8-3-4-10-17(16)19/h2-6,8,10-11,13,19H,1,7,9,12,14-15H2,(H,25,30)
InChIKeyCAAAKXMYDKSZAZ-UHFFFAOYSA-N
MW445.55 g/mol
LogP3.52
Rot. Bonds6

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

2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (PubChem CID 4804857) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 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-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.

Molecular Properties

Compound Name2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
PubChem CID4804857
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC3CCCc4ccccc43)nnc12
InChIInChI=1S/C24H23N5O2S/c1-2-14-28-22(31)18-11-5-6-13-20(18)29-23(28)26-27-24(29)32-15-21(30)25-19-12-7-9-16-8-3-4-10-17(16)19/h2-6,8,10-11,13,19H,1,7,9,12,14-15H2,(H,25,30)
InChIKeyCAAAKXMYDKSZAZ-UHFFFAOYSA-N
XLogP3.52
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 17420056
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2602641
N-(1-cyclopropylethyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 51215040
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4819183
N-cyclopropyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide
CID 2483025
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2417320
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-[(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-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4020929
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
1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2705448
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

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-(1,2,3,4-tetrahydronaphthalen-1-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-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (CID 4804857) is 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-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-(1,2,3,4-tetrahydronaphthalen-1-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-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC3CCCc4ccccc43)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-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The InChIKey is CAAAKXMYDKSZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-2-14-28-22(31)18-11-5-6-13-20(18)29-23(28)26-27-24(29)32-15-21(30)25-19-12-7-9-16-8-3-4-10-17(16)19/h2-6,8,10-11,13,19H,1,7,9,12,14-15H2,(H,25,30).
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-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide has a molecular weight of 445.55 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is sourced from PubChem (CID 4804857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).