N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]-2-sulfanylbenzamide

C22H25ClN2O3S — CID 108554700

IUPACN-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]-2-sulfanylbenzamide
SMILESCc1cc(OCC(=O)N2CCC(NC(=O)c3ccccc3S)CC2)cc(C)c1Cl
InChIInChI=1S/C22H25ClN2O3S/c1-14-11-17(12-15(2)21(14)23)28-13-20(26)25-9-7-16(8-10-25)24-22(27)18-5-3-4-6-19(18)29/h3-6,11-12,16,29H,7-10,13H2,1-2H3,(H,24,27)
InChIKeyZSIDMVHXXDMZEF-UHFFFAOYSA-N
MW432.97 g/mol
LogP4.05
Rot. Bonds5

About N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]-2-sulfanylbenzamide

N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]-2-sulfanylbenzamide (PubChem CID 108554700) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]-2-sulfanylbenzamide.

Molecular Properties

Compound NameN-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]-2-sulfanylbenzamide
PubChem CID108554700
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC NameN-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]-2-sulfanylbenzamide
SMILESCc1cc(OCC(=O)N2CCC(NC(=O)c3ccccc3S)CC2)cc(C)c1Cl
InChIInChI=1S/C22H25ClN2O3S/c1-14-11-17(12-15(2)21(14)23)28-13-20(26)25-9-7-16(8-10-25)24-22(27)18-5-3-4-6-19(18)29/h3-6,11-12,16,29H,7-10,13H2,1-2H3,(H,24,27)
InChIKeyZSIDMVHXXDMZEF-UHFFFAOYSA-N
XLogP4.05
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]-3-methylbenzamide
CID 108555353
2-chloro-N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]propanamide
CID 108565024
N-[1-(2-methoxyacetyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554750
N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-2-fluorobenzamide
CID 99468805
2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(2-hydroxybenzoyl)piperidin-4-yl]acetamide
CID 108552743
N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]pentanamide
CID 108555517
N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]-3-(4-methylphenyl)propanamide
CID 108556384
2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]acetamide
CID 108552751
2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(3-methoxypropanoyl)piperidin-4-yl]acetamide
CID 108552764
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide
CID 108541230
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-4-(dimethylsulfamoylamino)piperidine
CID 108565003
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]-2-sulfanylbenzamide?
The IUPAC name of N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]-2-sulfanylbenzamide (CID 108554700) is N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]-2-sulfanylbenzamide.
What is the SMILES notation for N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]-2-sulfanylbenzamide?
The canonical SMILES for N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]-2-sulfanylbenzamide is Cc1cc(OCC(=O)N2CCC(NC(=O)c3ccccc3S)CC2)cc(C)c1Cl.
What is the InChIKey of N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]-2-sulfanylbenzamide?
The InChIKey is ZSIDMVHXXDMZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-14-11-17(12-15(2)21(14)23)28-13-20(26)25-9-7-16(8-10-25)24-22(27)18-5-3-4-6-19(18)29/h3-6,11-12,16,29H,7-10,13H2,1-2H3,(H,24,27).
What are the key properties of N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]-2-sulfanylbenzamide?
N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]-2-sulfanylbenzamide has a molecular weight of 432.97 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]-2-sulfanylbenzamide is sourced from PubChem (CID 108554700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).