N-cyclohexyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide

C21H27N3O4S — CID 5003085

IUPACN-cyclohexyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NC1CCCCC1
InChIInChI=1S/C21H27N3O4S/c25-19(22-14-7-3-1-4-8-14)9-5-2-6-10-24-20(26)15-11-17-18(28-13-27-17)12-16(15)23-21(24)29/h11-12,14H,1-10,13H2,(H,22,25)(H,23,29)
InChIKeyAKFNTZOANSKGIA-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.80
Rot. Bonds7

About N-cyclohexyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide

N-cyclohexyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide (PubChem CID 5003085) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-cyclohexyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide.

Molecular Properties

Compound NameN-cyclohexyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
PubChem CID5003085
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-cyclohexyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NC1CCCCC1
InChIInChI=1S/C21H27N3O4S/c25-19(22-14-7-3-1-4-8-14)9-5-2-6-10-24-20(26)15-11-17-18(28-13-27-17)12-16(15)23-21(24)29/h11-12,14H,1-10,13H2,(H,22,25)(H,23,29)
InChIKeyAKFNTZOANSKGIA-UHFFFAOYSA-N
XLogP3.80
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-cyclohexyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide 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
N-cyclopentyl-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
CID 4659924
N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
CID 5206475
3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide
CID 4154245
1-[6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanoyl]piperidine-4-carboxamide
CID 4243325
diethyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium
CID 5063136
benzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium
CID 4661460
4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide
CID 4225067
N-[2-(cyclopropylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 18163866
N-cycloheptyl-4-(6,7-diethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 22588192
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
N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 46370015

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide?
The IUPAC name of N-cyclohexyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide (CID 5003085) is N-cyclohexyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide.
What is the SMILES notation for N-cyclohexyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide?
The canonical SMILES for N-cyclohexyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide is O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide?
The InChIKey is AKFNTZOANSKGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c25-19(22-14-7-3-1-4-8-14)9-5-2-6-10-24-20(26)15-11-17-18(28-13-27-17)12-16(15)23-21(24)29/h11-12,14H,1-10,13H2,(H,22,25)(H,23,29).
What are the key properties of N-cyclohexyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide?
N-cyclohexyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide has a molecular weight of 417.53 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide is sourced from PubChem (CID 5003085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).