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

C20H28ClN3O2S — CID 112777929

IUPAC7-chloro-3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one
SMILESCOCCCn1c(SCCC2CCCCN2C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H28ClN3O2S/c1-23-10-4-3-6-16(23)9-13-27-20-22-18-14-15(21)7-8-17(18)19(25)24(20)11-5-12-26-2/h7-8,14,16H,3-6,9-13H2,1-2H3
InChIKeyNAZMBYKUQAWICE-UHFFFAOYSA-N
MW409.98 g/mol
LogP4.05
Rot. Bonds8

About 7-chloro-3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one

7-chloro-3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one (PubChem CID 112777929) has the molecular formula C20H28ClN3O2S and a molecular weight of 409.98 g/mol. Its IUPAC name is 7-chloro-3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one
PubChem CID112777929
Molecular FormulaC20H28ClN3O2S
Molecular Weight409.98 g/mol
Exact Mass409.16
IUPAC Name7-chloro-3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one
SMILESCOCCCn1c(SCCC2CCCCN2C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H28ClN3O2S/c1-23-10-4-3-6-16(23)9-13-27-20-22-18-14-15(21)7-8-17(18)19(25)24(20)11-5-12-26-2/h7-8,14,16H,3-6,9-13H2,1-2H3
InChIKeyNAZMBYKUQAWICE-UHFFFAOYSA-N
XLogP4.05
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.98
LogP ≤ 54.05
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

3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one
CID 112776663
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexyl-N-ethylacetamide
CID 55311914
7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one
CID 42402642
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7798468
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 2389146
5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112775432
7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 37135543
4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 71846128
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7798464
7-chloro-3-(3-methoxypropyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46805368
7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 112775431
7-chloro-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 33335742

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one (CID 112777929) is 7-chloro-3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one is COCCCn1c(SCCC2CCCCN2C)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one?
The InChIKey is NAZMBYKUQAWICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O2S/c1-23-10-4-3-6-16(23)9-13-27-20-22-18-14-15(21)7-8-17(18)19(25)24(20)11-5-12-26-2/h7-8,14,16H,3-6,9-13H2,1-2H3.
What are the key properties of 7-chloro-3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one?
7-chloro-3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one has a molecular weight of 409.98 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 112777929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).