ethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate

C22H30N4O4S — CID 24553986

IUPACethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C22H30N4O4S/c1-2-30-22(29)25-14-11-16(12-15-25)23-19(27)10-4-3-7-13-26-20(28)17-8-5-6-9-18(17)24-21(26)31/h5-6,8-9,16H,2-4,7,10-15H2,1H3,(H,23,27)(H,24,31)
InChIKeyRJMUETRLIZUSBN-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.36
Rot. Bonds8

About ethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate

ethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate (PubChem CID 24553986) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is ethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate
PubChem CID24553986
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Nameethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C22H30N4O4S/c1-2-30-22(29)25-14-11-16(12-15-25)23-19(27)10-4-3-7-13-26-20(28)17-8-5-6-9-18(17)24-21(26)31/h5-6,8-9,16H,2-4,7,10-15H2,1H3,(H,23,27)(H,24,31)
InChIKeyRJMUETRLIZUSBN-UHFFFAOYSA-N
XLogP3.36
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.36
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 ethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(cyclopropylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 18163866
ethyl 4-[4-(1H-indol-3-yl)butanoylamino]piperidine-1-carboxylate
CID 51165109
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide
CID 4225067
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 46369733
N-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide
CID 26110972
N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24535994
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
3-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3554517
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 51210911
N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24550344

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate (CID 24553986) is ethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)CC1.
What is the InChIKey of ethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate?
The InChIKey is RJMUETRLIZUSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-2-30-22(29)25-14-11-16(12-15-25)23-19(27)10-4-3-7-13-26-20(28)17-8-5-6-9-18(17)24-21(26)31/h5-6,8-9,16H,2-4,7,10-15H2,1H3,(H,23,27)(H,24,31).
What are the key properties of ethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate?
ethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate has a molecular weight of 446.57 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 24553986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).