3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one

C25H31N3O3S — CID 1155441

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one
SMILESCOc1ccc(CCn2c(SCCN3CCCCC3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C25H31N3O3S/c1-30-22-11-10-19(18-23(22)31-2)12-15-28-24(29)20-8-4-5-9-21(20)26-25(28)32-17-16-27-13-6-3-7-14-27/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3
InChIKeyKMACGUUTIFYAQO-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.23
Rot. Bonds9

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one

3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one (PubChem CID 1155441) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one
PubChem CID1155441
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one
SMILESCOc1ccc(CCn2c(SCCN3CCCCC3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C25H31N3O3S/c1-30-22-11-10-19(18-23(22)31-2)12-15-28-24(29)20-8-4-5-9-21(20)26-25(28)32-17-16-27-13-6-3-7-14-27/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3
InChIKeyKMACGUUTIFYAQO-UHFFFAOYSA-N
XLogP4.23
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-{3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-hydroquinazolin-2-ylthio}ace tate
CID 1071945
3-Ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 2105619
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 2112675
Sodium {3-[2-(4-methoxyphenyl)ethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}sulfanide
CID 3773368
2,3-dimethoxy-6,6-dimethyl-5,6-dihydro-8H-isoquino[1,2-b]quinazolin-8-one
CID 765894
7-(1,3-benzodioxol-5-ylmethyl)-6-{[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thio}[1,3]dioxolo[4,5-g]quinazolin-8(7H)-one
CID 3236102
N-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3538174
Smr000111404
CID 135449239
3-(3,4-Dimethoxy-benzylidene)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 5384829
3-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-6,7-dimethoxyquinazolin-4-one
CID 141531421
3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6,7-dimethoxyquinazolin-4-one
CID 141531423
4(3H)-Quinazolinone, 3-(4-methoxyphenyl)-2-((1-((2-oxo-1-pyrrolidinyl)methyl)-2-(1-piperidinyl)ethyl)thio)-, monohydrochloride
CID 63983

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one (CID 1155441) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one is COc1ccc(CCn2c(SCCN3CCCCC3)nc3ccccc3c2=O)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one?
The InChIKey is KMACGUUTIFYAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-30-22-11-10-19(18-23(22)31-2)12-15-28-24(29)20-8-4-5-9-21(20)26-25(28)32-17-16-27-13-6-3-7-14-27/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one?
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one has a molecular weight of 453.61 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 1155441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).