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

C25H26N6O2S — CID 27917599

IUPACN-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(N4CCCC4)cc3C)nnc12
InChIInChI=1S/C25H26N6O2S/c1-3-12-30-23(33)19-8-4-5-9-21(19)31-24(30)27-28-25(31)34-16-22(32)26-20-11-10-18(15-17(20)2)29-13-6-7-14-29/h3-5,8-11,15H,1,6-7,12-14,16H2,2H3,(H,26,32)
InChIKeyBTPGAGWJSBZALI-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.87
Rot. Bonds7

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

N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 27917599) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
PubChem CID27917599
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC NameN-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(N4CCCC4)cc3C)nnc12
InChIInChI=1S/C25H26N6O2S/c1-3-12-30-23(33)19-8-4-5-9-21(19)31-24(30)27-28-25(31)34-16-22(32)26-20-11-10-18(15-17(20)2)29-13-6-7-14-29/h3-5,8-11,15H,1,6-7,12-14,16H2,2H3,(H,26,32)
InChIKeyBTPGAGWJSBZALI-UHFFFAOYSA-N
XLogP3.87
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-pyrrolidin-1-ylphenyl)acetamide
CID 55814803
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
N-(2-bromophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705443
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
CID 30832217
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
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
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-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
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
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
N-(1H-benzimidazol-2-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 46665746
N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2119663

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 27917599) is N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(N4CCCC4)cc3C)nnc12.
What is the InChIKey of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The InChIKey is BTPGAGWJSBZALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-3-12-30-23(33)19-8-4-5-9-21(19)31-24(30)27-28-25(31)34-16-22(32)26-20-11-10-18(15-17(20)2)29-13-6-7-14-29/h3-5,8-11,15H,1,6-7,12-14,16H2,2H3,(H,26,32).
What are the key properties of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 474.59 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 27917599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).