3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide

C22H30ClN3O2S — CID 42241019

IUPAC3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(OC2CCN(CC(C)(C)C)CC2)c(Cl)c1)c1nccs1
InChIInChI=1S/C22H30ClN3O2S/c1-15(21-24-9-12-29-21)25-20(27)16-5-6-19(18(23)13-16)28-17-7-10-26(11-8-17)14-22(2,3)4/h5-6,9,12-13,15,17H,7-8,10-11,14H2,1-4H3,(H,25,27)/t15-/m1/s1
InChIKeyNSOIIUSODXGHHU-OAHLLOKOSA-N
MW436.02 g/mol
LogP5.18
Rot. Bonds6

About 3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide

3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide (PubChem CID 42241019) has the molecular formula C22H30ClN3O2S and a molecular weight of 436.02 g/mol. Its IUPAC name is 3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide
PubChem CID42241019
Molecular FormulaC22H30ClN3O2S
Molecular Weight436.02 g/mol
Exact Mass435.17
IUPAC Name3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(OC2CCN(CC(C)(C)C)CC2)c(Cl)c1)c1nccs1
InChIInChI=1S/C22H30ClN3O2S/c1-15(21-24-9-12-29-21)25-20(27)16-5-6-19(18(23)13-16)28-17-7-10-26(11-8-17)14-22(2,3)4/h5-6,9,12-13,15,17H,7-8,10-11,14H2,1-4H3,(H,25,27)/t15-/m1/s1
InChIKeyNSOIIUSODXGHHU-OAHLLOKOSA-N
XLogP5.18
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.02
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzamide
CID 97454031
3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 42289513
4-[1-(dimethylsulfamoyl)piperidin-4-yl]oxy-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
CID 45188260
3,4-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
CID 143210996
5,6-dichloro-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
CID 63612580
3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 72930889
6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
CID 63612917
3-chloro-N-cyclopentyl-4-[1-[(2R)-4,4,4-trifluorobutan-2-yl]piperidin-4-yl]oxybenzamide
CID 25295558
3-chloro-N-(2-methoxyethyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]oxybenzamide
CID 42592233
3-chloro-N-cyclopentyl-4-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzamide
CID 97271666
3-chloro-N-(2-methoxyethyl)-4-[1-[(2R)-1-pyridin-2-ylpropan-2-yl]piperidin-4-yl]oxybenzamide
CID 25299524
3-chloro-N-(2-methoxyethyl)-4-[1-(1-pyridin-2-ylpropan-2-yl)piperidin-4-yl]oxybenzamide
CID 45216288

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide?
The IUPAC name of 3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide (CID 42241019) is 3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide?
The canonical SMILES for 3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide is C[C@@H](NC(=O)c1ccc(OC2CCN(CC(C)(C)C)CC2)c(Cl)c1)c1nccs1.
What is the InChIKey of 3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide?
The InChIKey is NSOIIUSODXGHHU-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H30ClN3O2S/c1-15(21-24-9-12-29-21)25-20(27)16-5-6-19(18(23)13-16)28-17-7-10-26(11-8-17)14-22(2,3)4/h5-6,9,12-13,15,17H,7-8,10-11,14H2,1-4H3,(H,25,27)/t15-/m1/s1.
What are the key properties of 3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide?
3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide has a molecular weight of 436.02 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 42241019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).