N-(2-methoxyethyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide

C19H26N4O5S — CID 3240421

IUPACN-(2-methoxyethyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide
SMILESCOCCNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O
InChIInChI=1S/C19H26N4O5S/c1-14-5-8-23(9-6-14)29(26,27)15-3-4-17-16(11-15)19(25)22(13-21-17)12-18(24)20-7-10-28-2/h3-4,11,13-14H,5-10,12H2,1-2H3,(H,20,24)
InChIKeyPEPRRWNCHSIUTF-UHFFFAOYSA-N
MW422.51 g/mol
LogP0.58
Rot. Bonds7

About N-(2-methoxyethyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide

N-(2-methoxyethyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide (PubChem CID 3240421) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide
PubChem CID3240421
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC NameN-(2-methoxyethyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide
SMILESCOCCNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O
InChIInChI=1S/C19H26N4O5S/c1-14-5-8-23(9-6-14)29(26,27)15-3-4-17-16(11-15)19(25)22(13-21-17)12-18(24)20-7-10-28-2/h3-4,11,13-14H,5-10,12H2,1-2H3,(H,20,24)
InChIKeyPEPRRWNCHSIUTF-UHFFFAOYSA-N
XLogP0.58
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide (CID 3240421) is N-(2-methoxyethyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide is COCCNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O.
What is the InChIKey of N-(2-methoxyethyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide?
The InChIKey is PEPRRWNCHSIUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S/c1-14-5-8-23(9-6-14)29(26,27)15-3-4-17-16(11-15)19(25)22(13-21-17)12-18(24)20-7-10-28-2/h3-4,11,13-14H,5-10,12H2,1-2H3,(H,20,24).
What are the key properties of N-(2-methoxyethyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide?
N-(2-methoxyethyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide has a molecular weight of 422.51 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide is sourced from PubChem (CID 3240421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).