N-benzyl-N-tert-butyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

C27H33N5O2S — CID 16517431

IUPACN-benzyl-N-tert-butyl-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(Cc3ccccc3)C(C)(C)C)nnc12
InChIInChI=1S/C27H33N5O2S/c1-19(2)15-16-30-24(34)21-13-9-10-14-22(21)32-25(30)28-29-26(32)35-18-23(33)31(27(3,4)5)17-20-11-7-6-8-12-20/h6-14,19H,15-18H2,1-5H3
InChIKeyWJOFZHIIKGXTBR-UHFFFAOYSA-N
MW491.66 g/mol
LogP5.01
Rot. Bonds8

About N-benzyl-N-tert-butyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

N-benzyl-N-tert-butyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (PubChem CID 16517431) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-benzyl-N-tert-butyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-tert-butyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
PubChem CID16517431
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC NameN-benzyl-N-tert-butyl-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(Cc3ccccc3)C(C)(C)C)nnc12
InChIInChI=1S/C27H33N5O2S/c1-19(2)15-16-30-24(34)21-13-9-10-14-22(21)32-25(30)28-29-26(32)35-18-23(33)31(27(3,4)5)17-20-11-7-6-8-12-20/h6-14,19H,15-18H2,1-5H3
InChIKeyWJOFZHIIKGXTBR-UHFFFAOYSA-N
XLogP5.01
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-(2-cyanoethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide
CID 16517505
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-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 41162957
2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2409348
N-cyclooctyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 41338785
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-(cyclohexylmethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517530
N-(4-ethoxyphenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517549
2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 41432650

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-tert-butyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-benzyl-N-tert-butyl-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-benzyl-N-tert-butyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-N-tert-butyl-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(Cc3ccccc3)C(C)(C)C)nnc12.
What is the InChIKey of N-benzyl-N-tert-butyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The InChIKey is WJOFZHIIKGXTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-19(2)15-16-30-24(34)21-13-9-10-14-22(21)32-25(30)28-29-26(32)35-18-23(33)31(27(3,4)5)17-20-11-7-6-8-12-20/h6-14,19H,15-18H2,1-5H3.
What are the key properties of N-benzyl-N-tert-butyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
N-benzyl-N-tert-butyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide has a molecular weight of 491.66 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-tert-butyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is sourced from PubChem (CID 16517431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).