N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

C25H27N5O3S — CID 46608228

IUPACN-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)NC3CCOc4ccccc43)nnc12
InChIInChI=1S/C25H27N5O3S/c1-16(2)11-13-29-23(32)18-8-3-5-9-20(18)30-24(29)27-28-25(30)34-15-22(31)26-19-12-14-33-21-10-6-4-7-17(19)21/h3-10,16,19H,11-15H2,1-2H3,(H,26,31)
InChIKeyZPBAAFHEIHATPX-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.82
Rot. Bonds7

About N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (PubChem CID 46608228) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
PubChem CID46608228
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC NameN-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)NC3CCOc4ccccc43)nnc12
InChIInChI=1S/C25H27N5O3S/c1-16(2)11-13-29-23(32)18-8-3-5-9-20(18)30-24(29)27-28-25(30)34-15-22(31)26-19-12-14-33-21-10-6-4-7-17(19)21/h3-10,16,19H,11-15H2,1-2H3,(H,26,31)
InChIKeyZPBAAFHEIHATPX-UHFFFAOYSA-N
XLogP3.82
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-cyclooctyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 41338785
N-(cyclohexylmethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517530
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7262867
N-(2,6-dichlorophenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517547
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16517507
N-cyclopropyl-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493452
(2R)-N-cyclopentyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 7257559
N-(4-ethoxyphenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517549
N-(2,5-dichlorophenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517511
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
N-benzyl-N-tert-butyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517431
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 35056173

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (CID 46608228) is N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is CC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)NC3CCOc4ccccc43)nnc12.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The InChIKey is ZPBAAFHEIHATPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-16(2)11-13-29-23(32)18-8-3-5-9-20(18)30-24(29)27-28-25(30)34-15-22(31)26-19-12-14-33-21-10-6-4-7-17(19)21/h3-10,16,19H,11-15H2,1-2H3,(H,26,31).
What are the key properties of N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide has a molecular weight of 477.59 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is sourced from PubChem (CID 46608228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).