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

C21H27ClN2O3S — CID 42592233

IUPAC3-chloro-N-(2-methoxyethyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]oxybenzamide
SMILESCOCCNC(=O)c1ccc(OC2CCN(Cc3sccc3C)CC2)c(Cl)c1
InChIInChI=1S/C21H27ClN2O3S/c1-15-7-12-28-20(15)14-24-9-5-17(6-10-24)27-19-4-3-16(13-18(19)22)21(25)23-8-11-26-2/h3-4,7,12-13,17H,5-6,8-11,14H2,1-2H3,(H,23,25)
InChIKeyLJRVOKKBEZVXNJ-UHFFFAOYSA-N
MW422.98 g/mol
LogP4.13
Rot. Bonds8

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

3-chloro-N-(2-methoxyethyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]oxybenzamide (PubChem CID 42592233) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is 3-chloro-N-(2-methoxyethyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-methoxyethyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]oxybenzamide
PubChem CID42592233
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Name3-chloro-N-(2-methoxyethyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]oxybenzamide
SMILESCOCCNC(=O)c1ccc(OC2CCN(Cc3sccc3C)CC2)c(Cl)c1
InChIInChI=1S/C21H27ClN2O3S/c1-15-7-12-28-20(15)14-24-9-5-17(6-10-24)27-19-4-3-16(13-18(19)22)21(25)23-8-11-26-2/h3-4,7,12-13,17H,5-6,8-11,14H2,1-2H3,(H,23,25)
InChIKeyLJRVOKKBEZVXNJ-UHFFFAOYSA-N
XLogP4.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide
CID 72914427
3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide
CID 42241824
3-chloro-4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 25284964
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
3-chloro-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 42213601

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methoxyethyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]oxybenzamide?
The IUPAC name of 3-chloro-N-(2-methoxyethyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]oxybenzamide (CID 42592233) is 3-chloro-N-(2-methoxyethyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]oxybenzamide.
What is the SMILES notation for 3-chloro-N-(2-methoxyethyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]oxybenzamide?
The canonical SMILES for 3-chloro-N-(2-methoxyethyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]oxybenzamide is COCCNC(=O)c1ccc(OC2CCN(Cc3sccc3C)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-methoxyethyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]oxybenzamide?
The InChIKey is LJRVOKKBEZVXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3S/c1-15-7-12-28-20(15)14-24-9-5-17(6-10-24)27-19-4-3-16(13-18(19)22)21(25)23-8-11-26-2/h3-4,7,12-13,17H,5-6,8-11,14H2,1-2H3,(H,23,25).
What are the key properties of 3-chloro-N-(2-methoxyethyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]oxybenzamide?
3-chloro-N-(2-methoxyethyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]oxybenzamide has a molecular weight of 422.98 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methoxyethyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 42592233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).