N-(1,3-benzodioxol-5-yl)-1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxamide

C23H22N4O4S — CID 2525608

IUPACN-(1,3-benzodioxol-5-yl)-1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CSc2ncnc3ccccc23)CC1
InChIInChI=1S/C23H22N4O4S/c28-21(12-32-23-17-3-1-2-4-18(17)24-13-25-23)27-9-7-15(8-10-27)22(29)26-16-5-6-19-20(11-16)31-14-30-19/h1-6,11,13,15H,7-10,12,14H2,(H,26,29)
InChIKeyIIDPTQCMUPVIJZ-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.33
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxamide (PubChem CID 2525608) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxamide
PubChem CID2525608
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CSc2ncnc3ccccc23)CC1
InChIInChI=1S/C23H22N4O4S/c28-21(12-32-23-17-3-1-2-4-18(17)24-13-25-23)27-9-7-15(8-10-27)22(29)26-16-5-6-19-20(11-16)31-14-30-19/h1-6,11,13,15H,7-10,12,14H2,(H,26,29)
InChIKeyIIDPTQCMUPVIJZ-UHFFFAOYSA-N
XLogP3.33
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(6,7-dimethoxyquinazolin-4-yl)-N-thiophen-3-ylpiperazine-1-carboxamide
CID 10386217
4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-carboxylic acid (4-methylsulfanyl-phenyl)-amide
CID 11133954
4-[1,3]Dioxolo[4,5-g]quinazolin-8-yl-piperazine-1-carboxylic acid (4-phenoxy-phenyl)-amide
CID 11374800
2-(2-tert-Butyl-quinazolin-4-ylsulfanyl)-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetamide
CID 1442414
2-(2-Benzyl-quinazolin-4-ylsulfanyl)-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetamide
CID 1442514
N-(benzo[d][1,3]dioxol-5-yl)-2-(quinazolin-4-ylthio)acetamide
CID 2380105
N-[(3,4-dimethoxyphenyl)methyl]-2-quinazolin-4-ylsulfanylacetamide
CID 2607892
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylpropanamide
CID 4802162
N-(1,3-benzodioxol-5-yl)-2-quinazolin-4-ylsulfanylpropanamide
CID 9551934
4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-carboxylic acid thiophen-2-ylamide
CID 11143810
4-(6,7-dimethoxyquinazolin-4-yl)-N-thiophen-3-ylpiperazine-1-carboxamide;hydrochloride
CID 45262293
N-(3,4-dimethoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
CID 155529778

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxamide (CID 2525608) is N-(1,3-benzodioxol-5-yl)-1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CSc2ncnc3ccccc23)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxamide?
The InChIKey is IIDPTQCMUPVIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c28-21(12-32-23-17-3-1-2-4-18(17)24-13-25-23)27-9-7-15(8-10-27)22(29)26-16-5-6-19-20(11-16)31-14-30-19/h1-6,11,13,15H,7-10,12,14H2,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxamide is sourced from PubChem (CID 2525608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).