3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide

C21H27ClN4O3S — CID 42241824

IUPAC3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide
SMILESCOCCNC(=O)c1ccc(OC2CCN(Cc3cnc(SC)nc3)CC2)c(Cl)c1
InChIInChI=1S/C21H27ClN4O3S/c1-28-10-7-23-20(27)16-3-4-19(18(22)11-16)29-17-5-8-26(9-6-17)14-15-12-24-21(30-2)25-13-15/h3-4,11-13,17H,5-10,14H2,1-2H3,(H,23,27)
InChIKeyMFDAQYVVDVLXOB-UHFFFAOYSA-N
MW450.99 g/mol
LogP3.27
Rot. Bonds9

About 3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide

3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide (PubChem CID 42241824) has the molecular formula C21H27ClN4O3S and a molecular weight of 450.99 g/mol. Its IUPAC name is 3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide
PubChem CID42241824
Molecular FormulaC21H27ClN4O3S
Molecular Weight450.99 g/mol
Exact Mass450.15
IUPAC Name3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide
SMILESCOCCNC(=O)c1ccc(OC2CCN(Cc3cnc(SC)nc3)CC2)c(Cl)c1
InChIInChI=1S/C21H27ClN4O3S/c1-28-10-7-23-20(27)16-3-4-19(18(22)11-16)29-17-5-8-26(9-6-17)14-15-12-24-21(30-2)25-13-15/h3-4,11-13,17H,5-10,14H2,1-2H3,(H,23,27)
InChIKeyMFDAQYVVDVLXOB-UHFFFAOYSA-N
XLogP3.27
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 53.27
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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Related Compounds

3-chloro-4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 25284964
3-chloro-N-(2-methoxyethyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]oxybenzamide
CID 42592233
4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide
CID 72914427
3-chloro-4-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 42190947
3-chloro-4-[1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 45242115
3-chloro-N-(2-methoxyethyl)-4-[1-(oxan-4-yl)piperidin-4-yl]oxybenzamide
CID 42512436
3-chloro-4-(1-cycloheptylpiperidin-4-yl)oxy-N-(2-methoxyethyl)benzamide
CID 26407252
3-chloro-4-(1-cyclohexylpiperidin-4-yl)oxy-N-(2-methoxyethyl)benzamide
CID 26406628
3-chloro-N-(2-methoxyethyl)-4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxybenzamide
CID 25461070
3-chloro-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 97286367
4-[1-(1-azabicyclo[2.2.2]octan-3-yl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide
CID 45243304
tert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate
CID 67390289

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide?
The IUPAC name of 3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide (CID 42241824) is 3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide.
What is the SMILES notation for 3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide?
The canonical SMILES for 3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide is COCCNC(=O)c1ccc(OC2CCN(Cc3cnc(SC)nc3)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide?
The InChIKey is MFDAQYVVDVLXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3S/c1-28-10-7-23-20(27)16-3-4-19(18(22)11-16)29-17-5-8-26(9-6-17)14-15-12-24-21(30-2)25-13-15/h3-4,11-13,17H,5-10,14H2,1-2H3,(H,23,27).
What are the key properties of 3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide?
3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide has a molecular weight of 450.99 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 42241824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).