N-[4-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide

C20H22N6O2S2 — CID 55996612

IUPACN-[4-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide
SMILESCCCCn1c(=O)c2ccccc2n2c(SCc3csc(N(C)C(C)=O)n3)nnc12
InChIInChI=1S/C20H22N6O2S2/c1-4-5-10-25-17(28)15-8-6-7-9-16(15)26-18(25)22-23-20(26)30-12-14-11-29-19(21-14)24(3)13(2)27/h6-9,11H,4-5,10,12H2,1-3H3
InChIKeyPYWRQUGUSFPSPI-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.58
Rot. Bonds7

About N-[4-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide

N-[4-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide (PubChem CID 55996612) has the molecular formula C20H22N6O2S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is N-[4-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide
PubChem CID55996612
Molecular FormulaC20H22N6O2S2
Molecular Weight442.57 g/mol
Exact Mass442.12
IUPAC NameN-[4-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide
SMILESCCCCn1c(=O)c2ccccc2n2c(SCc3csc(N(C)C(C)=O)n3)nnc12
InChIInChI=1S/C20H22N6O2S2/c1-4-5-10-25-17(28)15-8-6-7-9-16(15)26-18(25)22-23-20(26)30-12-14-11-29-19(21-14)24(3)13(2)27/h6-9,11H,4-5,10,12H2,1-3H3
InChIKeyPYWRQUGUSFPSPI-UHFFFAOYSA-N
XLogP3.58
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-[4-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide with MolForge

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Related Compounds

4-butyl-1-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17415557
N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7684990
4-butyl-1-[(2-ethoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685066
1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516975
1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35459453
4-butyl-1-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685048
4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35195596
4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516902
4-butyl-1-(2-propan-2-yloxyethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84603707
N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 7685014
1-(2-oxopropylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493344
N-(4-methyl-1,3-thiazol-2-yl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432763

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide?
The IUPAC name of N-[4-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide (CID 55996612) is N-[4-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[4-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide?
The canonical SMILES for N-[4-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide is CCCCn1c(=O)c2ccccc2n2c(SCc3csc(N(C)C(C)=O)n3)nnc12.
What is the InChIKey of N-[4-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide?
The InChIKey is PYWRQUGUSFPSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S2/c1-4-5-10-25-17(28)15-8-6-7-9-16(15)26-18(25)22-23-20(26)30-12-14-11-29-19(21-14)24(3)13(2)27/h6-9,11H,4-5,10,12H2,1-3H3.
What are the key properties of N-[4-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide?
N-[4-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide has a molecular weight of 442.57 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide is sourced from PubChem (CID 55996612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).