7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one

C24H26N4O5S — CID 18592752

IUPAC7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCOc1ccccc1N1CCN(C(=O)CCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1
InChIInChI=1S/C24H26N4O5S/c1-31-19-6-3-2-5-18(19)26-9-11-27(12-10-26)22(29)7-4-8-28-23(30)16-13-20-21(33-15-32-20)14-17(16)25-24(28)34/h2-3,5-6,13-14H,4,7-12,15H2,1H3,(H,25,34)
InChIKeyVAZONSUQVXGRES-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.93
Rot. Bonds6

About 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one

7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 18592752) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID18592752
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCOc1ccccc1N1CCN(C(=O)CCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1
InChIInChI=1S/C24H26N4O5S/c1-31-19-6-3-2-5-18(19)26-9-11-27(12-10-26)22(29)7-4-8-28-23(30)16-13-20-21(33-15-32-20)14-17(16)25-24(28)34/h2-3,5-6,13-14H,4,7-12,15H2,1H3,(H,25,34)
InChIKeyVAZONSUQVXGRES-UHFFFAOYSA-N
XLogP2.93
TPSA89.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 3243065
7-[6-oxo-6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 4076922
7-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 3244545
methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585797
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
CID 46369846
1-[6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanoyl]piperidine-4-carboxamide
CID 4243325
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
CID 3574267
3-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 7360410
N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
CID 5206475
benzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium
CID 4661460
3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 27671803
1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
CID 156635306

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The IUPAC name of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one (CID 18592752) is 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The canonical SMILES for 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one is COc1ccccc1N1CCN(C(=O)CCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1.
What is the InChIKey of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The InChIKey is VAZONSUQVXGRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-31-19-6-3-2-5-18(19)26-9-11-27(12-10-26)22(29)7-4-8-28-23(30)16-13-20-21(33-15-32-20)14-17(16)25-24(28)34/h2-3,5-6,13-14H,4,7-12,15H2,1H3,(H,25,34).
What are the key properties of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one?
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one has a molecular weight of 482.56 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 18592752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).