2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-naphthalen-1-ylpropanamide

C27H27N5O2S — CID 16517467

IUPAC2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(SC(C)C(=O)Nc3cccc4ccccc34)nnc12
InChIInChI=1S/C27H27N5O2S/c1-17(2)15-16-31-25(34)21-12-6-7-14-23(21)32-26(31)29-30-27(32)35-18(3)24(33)28-22-13-8-10-19-9-4-5-11-20(19)22/h4-14,17-18H,15-16H2,1-3H3,(H,28,33)
InChIKeyGPEKUOFVYXHXRN-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.36
Rot. Bonds7

About 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-naphthalen-1-ylpropanamide

2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (PubChem CID 16517467) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
PubChem CID16517467
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC Name2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(SC(C)C(=O)Nc3cccc4ccccc34)nnc12
InChIInChI=1S/C27H27N5O2S/c1-17(2)15-16-31-25(34)21-12-6-7-14-23(21)32-26(31)29-30-27(32)35-18(3)24(33)28-22-13-8-10-19-9-4-5-11-20(19)22/h4-14,17-18H,15-16H2,1-3H3,(H,28,33)
InChIKeyGPEKUOFVYXHXRN-UHFFFAOYSA-N
XLogP5.36
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-cyclopentyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 7257559
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 55384531
N-(3-chloro-4-cyanophenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 55421564
1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16560475
4-(3-methylbutyl)-1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7262869
4-(3-methylbutyl)-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7713402
N-(2-methylpropyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623485
N-[2-(difluoromethoxy)phenyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623514
N-(2,6-dichlorophenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517547
N-(2-ethoxyphenyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 55441442
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 2493212
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16517507

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The IUPAC name of 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (CID 16517467) is 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.
What is the SMILES notation for 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The canonical SMILES for 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is CC(C)CCn1c(=O)c2ccccc2n2c(SC(C)C(=O)Nc3cccc4ccccc34)nnc12.
What is the InChIKey of 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The InChIKey is GPEKUOFVYXHXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-17(2)15-16-31-25(34)21-12-6-7-14-23(21)32-26(31)29-30-27(32)35-18(3)24(33)28-22-13-8-10-19-9-4-5-11-20(19)22/h4-14,17-18H,15-16H2,1-3H3,(H,28,33).
What are the key properties of 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-naphthalen-1-ylpropanamide has a molecular weight of 485.61 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 16517467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).