N-(furan-2-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

C22H25N5O3S — CID 31226300

IUPACN-(furan-2-ylmethyl)-N-methyl-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)N(C)Cc3ccco3)nnc12
InChIInChI=1S/C22H25N5O3S/c1-15(2)10-11-26-20(29)17-8-4-5-9-18(17)27-21(26)23-24-22(27)31-14-19(28)25(3)13-16-7-6-12-30-16/h4-9,12,15H,10-11,13-14H2,1-3H3
InChIKeyYFXRBLORVLARBF-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.43
Rot. Bonds8

About N-(furan-2-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

N-(furan-2-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (PubChem CID 31226300) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
PubChem CID31226300
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-(furan-2-ylmethyl)-N-methyl-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)N(C)Cc3ccco3)nnc12
InChIInChI=1S/C22H25N5O3S/c1-15(2)10-11-26-20(29)17-8-4-5-9-18(17)27-21(26)23-24-22(27)31-14-19(28)25(3)13-16-7-6-12-30-16/h4-9,12,15H,10-11,13-14H2,1-3H3
InChIKeyYFXRBLORVLARBF-UHFFFAOYSA-N
XLogP3.43
TPSA85.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 41162957
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 24522034
1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7713424
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7262867
N-(2-cyanoethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide
CID 16517505
N-(furan-2-ylmethyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 29384492
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-(furan-2-ylmethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 42981570
N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 16508403
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
CID 7685013

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (CID 31226300) is N-(furan-2-ylmethyl)-N-methyl-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-(furan-2-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N-methyl-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)N(C)Cc3ccco3)nnc12.
What is the InChIKey of N-(furan-2-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The InChIKey is YFXRBLORVLARBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-15(2)10-11-26-20(29)17-8-4-5-9-18(17)27-21(26)23-24-22(27)31-14-19(28)25(3)13-16-7-6-12-30-16/h4-9,12,15H,10-11,13-14H2,1-3H3.
What are the key properties of N-(furan-2-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide has a molecular weight of 439.54 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is sourced from PubChem (CID 31226300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).