1-[6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanoyl]piperidine-4-carboxamide

C21H26N4O5S — CID 4243325

IUPAC1-[6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanoyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CCCCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1
InChIInChI=1S/C21H26N4O5S/c22-19(27)13-5-8-24(9-6-13)18(26)4-2-1-3-7-25-20(28)14-10-16-17(30-12-29-16)11-15(14)23-21(25)31/h10-11,13H,1-9,12H2,(H2,22,27)(H,23,31)
InChIKeyVKDRTFSQOGZBAY-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.07
Rot. Bonds7

About 1-[6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanoyl]piperidine-4-carboxamide

1-[6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanoyl]piperidine-4-carboxamide (PubChem CID 4243325) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-[6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanoyl]piperidine-4-carboxamide
PubChem CID4243325
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name1-[6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanoyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CCCCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1
InChIInChI=1S/C21H26N4O5S/c22-19(27)13-5-8-24(9-6-13)18(26)4-2-1-3-7-25-20(28)14-10-16-17(30-12-29-16)11-15(14)23-21(25)31/h10-11,13H,1-9,12H2,(H2,22,27)(H,23,31)
InChIKeyVKDRTFSQOGZBAY-UHFFFAOYSA-N
XLogP2.07
TPSA119.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanoyl]piperidine-4-carboxamide with MolForge

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Related Compounds

N-cyclopropyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
CID 4306780
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-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 3243065
N-cyclohexyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
CID 5003085
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 18592752
N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
CID 5206475
N-cyclopentyl-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
CID 4659924
7-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 3244545
3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide
CID 4154245
diethyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium
CID 5063136
ethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate
CID 46370258
benzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium
CID 4661460

Frequently Asked Questions

What is the IUPAC name of 1-[6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanoyl]piperidine-4-carboxamide (CID 4243325) is 1-[6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanoyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)CCCCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1.
What is the InChIKey of 1-[6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanoyl]piperidine-4-carboxamide?
The InChIKey is VKDRTFSQOGZBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c22-19(27)13-5-8-24(9-6-13)18(26)4-2-1-3-7-25-20(28)14-10-16-17(30-12-29-16)11-15(14)23-21(25)31/h10-11,13H,1-9,12H2,(H2,22,27)(H,23,31).
What are the key properties of 1-[6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanoyl]piperidine-4-carboxamide?
1-[6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanoyl]piperidine-4-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 4243325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).