3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(thiolan-3-yl)piperidin-4-yl]oxybenzamide

C20H30ClN3O2S — CID 45213969

IUPAC3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(thiolan-3-yl)piperidin-4-yl]oxybenzamide
SMILESCN(C)CCNC(=O)c1ccc(OC2CCN(C3CCSC3)CC2)c(Cl)c1
InChIInChI=1S/C20H30ClN3O2S/c1-23(2)11-8-22-20(25)15-3-4-19(18(21)13-15)26-17-5-9-24(10-6-17)16-7-12-27-14-16/h3-4,13,16-17H,5-12,14H2,1-2H3,(H,22,25)
InChIKeyJHKVMOTWXKPYIC-UHFFFAOYSA-N
MW412.00 g/mol
LogP2.98
Rot. Bonds7

About 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(thiolan-3-yl)piperidin-4-yl]oxybenzamide

3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(thiolan-3-yl)piperidin-4-yl]oxybenzamide (PubChem CID 45213969) has the molecular formula C20H30ClN3O2S and a molecular weight of 412.00 g/mol. Its IUPAC name is 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(thiolan-3-yl)piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(thiolan-3-yl)piperidin-4-yl]oxybenzamide
PubChem CID45213969
Molecular FormulaC20H30ClN3O2S
Molecular Weight412.00 g/mol
Exact Mass411.17
IUPAC Name3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(thiolan-3-yl)piperidin-4-yl]oxybenzamide
SMILESCN(C)CCNC(=O)c1ccc(OC2CCN(C3CCSC3)CC2)c(Cl)c1
InChIInChI=1S/C20H30ClN3O2S/c1-23(2)11-8-22-20(25)15-3-4-19(18(21)13-15)26-17-5-9-24(10-6-17)16-7-12-27-14-16/h3-4,13,16-17H,5-12,14H2,1-2H3,(H,22,25)
InChIKeyJHKVMOTWXKPYIC-UHFFFAOYSA-N
XLogP2.98
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.00
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(3,3-dimethylcyclohexyl)piperidin-4-yl]oxybenzamide
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3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxybenzamide
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3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(2-methylbutanoyl)piperidin-4-yl]oxybenzamide
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3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxybenzamide
CID 25372511
3-chloro-4-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]oxy-N-[2-(dimethylamino)ethyl]benzamide
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3-(1-cycloheptylpiperidin-4-yl)oxy-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
CID 26408301
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-(dimethylamino)ethyl]-4-[1-[(2R)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide
CID 25365647
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(spiro[2.3]hexane-2-carbonyl)piperidin-4-yl]oxybenzamide
CID 45189249
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]oxybenzamide
CID 42199170

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(thiolan-3-yl)piperidin-4-yl]oxybenzamide?
The IUPAC name of 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(thiolan-3-yl)piperidin-4-yl]oxybenzamide (CID 45213969) is 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(thiolan-3-yl)piperidin-4-yl]oxybenzamide.
What is the SMILES notation for 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(thiolan-3-yl)piperidin-4-yl]oxybenzamide?
The canonical SMILES for 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(thiolan-3-yl)piperidin-4-yl]oxybenzamide is CN(C)CCNC(=O)c1ccc(OC2CCN(C3CCSC3)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(thiolan-3-yl)piperidin-4-yl]oxybenzamide?
The InChIKey is JHKVMOTWXKPYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O2S/c1-23(2)11-8-22-20(25)15-3-4-19(18(21)13-15)26-17-5-9-24(10-6-17)16-7-12-27-14-16/h3-4,13,16-17H,5-12,14H2,1-2H3,(H,22,25).
What are the key properties of 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(thiolan-3-yl)piperidin-4-yl]oxybenzamide?
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(thiolan-3-yl)piperidin-4-yl]oxybenzamide has a molecular weight of 412.00 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(thiolan-3-yl)piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 45213969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).