2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride

C21H26ClN3O2S — CID 119374480

IUPAC2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)N2CCC(N)CC2)cc1.Cl
InChIInChI=1S/C21H25N3O2S.ClH/c1-15-6-8-17(9-7-15)23-20(25)14-27-19-5-3-2-4-18(19)21(26)24-12-10-16(22)11-13-24;/h2-9,16H,10-14,22H2,1H3,(H,23,25);1H
InChIKeyAXXQRXXKUWDGBI-UHFFFAOYSA-N
MW419.98 g/mol
LogP3.71
Rot. Bonds5

About 2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride

2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride (PubChem CID 119374480) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is 2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride
PubChem CID119374480
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC Name2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)N2CCC(N)CC2)cc1.Cl
InChIInChI=1S/C21H25N3O2S.ClH/c1-15-6-8-17(9-7-15)23-20(25)14-27-19-5-3-2-4-18(19)21(26)24-12-10-16(22)11-13-24;/h2-9,16H,10-14,22H2,1H3,(H,23,25);1H
InChIKeyAXXQRXXKUWDGBI-UHFFFAOYSA-N
XLogP3.71
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 112791474
2-[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 17446727
N-[2-(aminomethyl)cyclopentyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 119602483
ethyl 4-[2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 42984173
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
(4-aminopiperidin-1-yl)-(2-methylphenyl)methanone;hydrochloride
CID 119372796
2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 119483769
N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55334827
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 24530255
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106291
2-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 17488278
(4-aminopiperidin-1-yl)-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 119375601

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride?
The IUPAC name of 2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride (CID 119374480) is 2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride is Cc1ccc(NC(=O)CSc2ccccc2C(=O)N2CCC(N)CC2)cc1.Cl.
What is the InChIKey of 2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride?
The InChIKey is AXXQRXXKUWDGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S.ClH/c1-15-6-8-17(9-7-15)23-20(25)14-27-19-5-3-2-4-18(19)21(26)24-12-10-16(22)11-13-24;/h2-9,16H,10-14,22H2,1H3,(H,23,25);1H.
What are the key properties of 2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride?
2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride has a molecular weight of 419.98 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 119374480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).