N-(2-methoxyethyl)-N-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide

C21H28N4O5S — CID 24732599

IUPACN-(2-methoxyethyl)-N-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide
SMILESCOCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)C1CCN(c2nccc(OC)n2)CC1
InChIInChI=1S/C21H28N4O5S/c1-29-15-14-25(20(26)16-4-6-18(7-5-16)31(3,27)28)17-9-12-24(13-10-17)21-22-11-8-19(23-21)30-2/h4-8,11,17H,9-10,12-15H2,1-3H3
InChIKeyOXOKBYRHXYXWCF-UHFFFAOYSA-N
MW448.55 g/mol
LogP1.65
Rot. Bonds8

About N-(2-methoxyethyl)-N-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide

N-(2-methoxyethyl)-N-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide (PubChem CID 24732599) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide
PubChem CID24732599
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC NameN-(2-methoxyethyl)-N-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide
SMILESCOCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)C1CCN(c2nccc(OC)n2)CC1
InChIInChI=1S/C21H28N4O5S/c1-29-15-14-25(20(26)16-4-6-18(7-5-16)31(3,27)28)17-9-12-24(13-10-17)21-22-11-8-19(23-21)30-2/h4-8,11,17H,9-10,12-15H2,1-3H3
InChIKeyOXOKBYRHXYXWCF-UHFFFAOYSA-N
XLogP1.65
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide?
The IUPAC name of N-(2-methoxyethyl)-N-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide (CID 24732599) is N-(2-methoxyethyl)-N-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-(2-methoxyethyl)-N-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-(2-methoxyethyl)-N-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide is COCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)C1CCN(c2nccc(OC)n2)CC1.
What is the InChIKey of N-(2-methoxyethyl)-N-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide?
The InChIKey is OXOKBYRHXYXWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-29-15-14-25(20(26)16-4-6-18(7-5-16)31(3,27)28)17-9-12-24(13-10-17)21-22-11-8-19(23-21)30-2/h4-8,11,17H,9-10,12-15H2,1-3H3.
What are the key properties of N-(2-methoxyethyl)-N-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide?
N-(2-methoxyethyl)-N-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide has a molecular weight of 448.55 g/mol, XLogP of 1.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 24732599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).