2-[[7-(3-methylbutyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide

C18H20N6O4S — CID 46396986

IUPAC2-[[7-(3-methylbutyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESCC(C)CCn1c(SCC(=O)Nc2ncn[nH]2)nc2cc3c(cc2c1=O)OCO3
InChIInChI=1S/C18H20N6O4S/c1-10(2)3-4-24-16(26)11-5-13-14(28-9-27-13)6-12(11)21-18(24)29-7-15(25)22-17-19-8-20-23-17/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,19,20,22,23,25)
InChIKeyCGMGBQOXJXXJAC-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.02
Rot. Bonds7

About 2-[[7-(3-methylbutyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide

2-[[7-(3-methylbutyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 46396986) has the molecular formula C18H20N6O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[[7-(3-methylbutyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[[7-(3-methylbutyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide
PubChem CID46396986
Molecular FormulaC18H20N6O4S
Molecular Weight416.46 g/mol
Exact Mass416.13
IUPAC Name2-[[7-(3-methylbutyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESCC(C)CCn1c(SCC(=O)Nc2ncn[nH]2)nc2cc3c(cc2c1=O)OCO3
InChIInChI=1S/C18H20N6O4S/c1-10(2)3-4-24-16(26)11-5-13-14(28-9-27-13)6-12(11)21-18(24)29-7-15(25)22-17-19-8-20-23-17/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,19,20,22,23,25)
InChIKeyCGMGBQOXJXXJAC-UHFFFAOYSA-N
XLogP2.02
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[7-(3-methylbutyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 46397019
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922066
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 71802571
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 4004323
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 5149583
N-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7465834
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 31191025
2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 46397007
N-(4-acetamidophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517299
2-[[7-[3-(diethylamino)propyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N,N-diethylacetamide
CID 4062149
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4963856
N-(2-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713171

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3-methylbutyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of 2-[[7-(3-methylbutyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide (CID 46396986) is 2-[[7-(3-methylbutyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for 2-[[7-(3-methylbutyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for 2-[[7-(3-methylbutyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide is CC(C)CCn1c(SCC(=O)Nc2ncn[nH]2)nc2cc3c(cc2c1=O)OCO3.
What is the InChIKey of 2-[[7-(3-methylbutyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is CGMGBQOXJXXJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S/c1-10(2)3-4-24-16(26)11-5-13-14(28-9-27-13)6-12(11)21-18(24)29-7-15(25)22-17-19-8-20-23-17/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,19,20,22,23,25).
What are the key properties of 2-[[7-(3-methylbutyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide?
2-[[7-(3-methylbutyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 416.46 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-methylbutyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 46396986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).