3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one

C20H29N3O2S — CID 112776663

IUPAC3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one
SMILESCOCCCn1c(SCCC2CCCCN2C)nc2ccccc2c1=O
InChIInChI=1S/C20H29N3O2S/c1-22-12-6-5-8-16(22)11-15-26-20-21-18-10-4-3-9-17(18)19(24)23(20)13-7-14-25-2/h3-4,9-10,16H,5-8,11-15H2,1-2H3
InChIKeyQLLPBNACVDJYTC-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.40
Rot. Bonds8

About 3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one

3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one (PubChem CID 112776663) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one
PubChem CID112776663
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one
SMILESCOCCCn1c(SCCC2CCCCN2C)nc2ccccc2c1=O
InChIInChI=1S/C20H29N3O2S/c1-22-12-6-5-8-16(22)11-15-26-20-21-18-10-4-3-9-17(18)19(24)23(20)13-7-14-25-2/h3-4,9-10,16H,5-8,11-15H2,1-2H3
InChIKeyQLLPBNACVDJYTC-UHFFFAOYSA-N
XLogP3.40
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one
CID 112777929
4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 71846128
N,N-dicyclohexyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3181435
3-(3-methoxypropyl)-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 7116539
3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one
CID 112776674
2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 112776655
(2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8578602
3-(2-methoxyethyl)-2-(2-phenoxyethylsulfanyl)quinazolin-4-one
CID 2082259
2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 55604306
3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135470968
3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 8833695
3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one
CID 5199801

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one (CID 112776663) is 3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one is COCCCn1c(SCCC2CCCCN2C)nc2ccccc2c1=O.
What is the InChIKey of 3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one?
The InChIKey is QLLPBNACVDJYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-22-12-6-5-8-16(22)11-15-26-20-21-18-10-4-3-9-17(18)19(24)23(20)13-7-14-25-2/h3-4,9-10,16H,5-8,11-15H2,1-2H3.
What are the key properties of 3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one?
3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one has a molecular weight of 375.54 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 112776663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).