4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)benzamide

C25H29N5O4S — CID 46199117

IUPAC4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)benzamide
SMILESCCc1cnc(N2CCC(Oc3ccc(C(=O)Nc4ccc(S(C)(=O)=O)nc4C)cc3)CC2)nc1
InChIInChI=1S/C25H29N5O4S/c1-4-18-15-26-25(27-16-18)30-13-11-21(12-14-30)34-20-7-5-19(6-8-20)24(31)29-22-9-10-23(28-17(22)2)35(3,32)33/h5-10,15-16,21H,4,11-14H2,1-3H3,(H,29,31)
InChIKeyQOUHOPSERZUZQK-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.45
Rot. Bonds7

About 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)benzamide

4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)benzamide (PubChem CID 46199117) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)benzamide
PubChem CID46199117
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)benzamide
SMILESCCc1cnc(N2CCC(Oc3ccc(C(=O)Nc4ccc(S(C)(=O)=O)nc4C)cc3)CC2)nc1
InChIInChI=1S/C25H29N5O4S/c1-4-18-15-26-25(27-16-18)30-13-11-21(12-14-30)34-20-7-5-19(6-8-20)24(31)29-22-9-10-23(28-17(22)2)35(3,32)33/h5-10,15-16,21H,4,11-14H2,1-3H3,(H,29,31)
InChIKeyQOUHOPSERZUZQK-UHFFFAOYSA-N
XLogP3.45
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-ethoxyphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 2432318
4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-(5-methylpyrimidin-2-yl)benzenesulfonamide
CID 156010593
4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-pyridin-2-ylbenzenesulfonamide
CID 156017468
4-(2-methylpropoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 1283762
(3-Fluoro-4-methoxyphenyl)-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 45166324
4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 156012094
US9656988, Example 117
CID 118114668
4-methoxy-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}benzamide
CID 1150928
(4-Phenoxyphenyl)-[2-(pyridin-3-ylamino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone
CID 134805510
4-propoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 2129652
4-ethoxy-N-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]sulfonyl}ethyl)benzamide
CID 25285319
4-butoxy-N-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]sulfonyl}ethyl)benzamide
CID 25285326

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)benzamide?
The IUPAC name of 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)benzamide (CID 46199117) is 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)benzamide.
What is the SMILES notation for 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)benzamide?
The canonical SMILES for 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)benzamide is CCc1cnc(N2CCC(Oc3ccc(C(=O)Nc4ccc(S(C)(=O)=O)nc4C)cc3)CC2)nc1.
What is the InChIKey of 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)benzamide?
The InChIKey is QOUHOPSERZUZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-4-18-15-26-25(27-16-18)30-13-11-21(12-14-30)34-20-7-5-19(6-8-20)24(31)29-22-9-10-23(28-17(22)2)35(3,32)33/h5-10,15-16,21H,4,11-14H2,1-3H3,(H,29,31).
What are the key properties of 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)benzamide?
4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)benzamide has a molecular weight of 495.61 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)benzamide is sourced from PubChem (CID 46199117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).