N-(2-aminoethyl)-1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide;hydrochloride

C18H28ClN3O2S — CID 119480953

IUPACN-(2-aminoethyl)-1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide;hydrochloride
SMILESCc1cccc(CSCC(=O)N2CCCC(C(=O)NCCN)C2)c1.Cl
InChIInChI=1S/C18H27N3O2S.ClH/c1-14-4-2-5-15(10-14)12-24-13-17(22)21-9-3-6-16(11-21)18(23)20-8-7-19;/h2,4-5,10,16H,3,6-9,11-13,19H2,1H3,(H,20,23);1H
InChIKeyPFSAWTZKKAHNFO-UHFFFAOYSA-N
MW385.96 g/mol
LogP1.96
Rot. Bonds7

About N-(2-aminoethyl)-1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide;hydrochloride

N-(2-aminoethyl)-1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide;hydrochloride (PubChem CID 119480953) has the molecular formula C18H28ClN3O2S and a molecular weight of 385.96 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide;hydrochloride
PubChem CID119480953
Molecular FormulaC18H28ClN3O2S
Molecular Weight385.96 g/mol
Exact Mass385.16
IUPAC NameN-(2-aminoethyl)-1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide;hydrochloride
SMILESCc1cccc(CSCC(=O)N2CCCC(C(=O)NCCN)C2)c1.Cl
InChIInChI=1S/C18H27N3O2S.ClH/c1-14-4-2-5-15(10-14)12-24-13-17(22)21-9-3-6-16(11-21)18(23)20-8-7-19;/h2,4-5,10,16H,3,6-9,11-13,19H2,1H3,(H,20,23);1H
InChIKeyPFSAWTZKKAHNFO-UHFFFAOYSA-N
XLogP1.96
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.96
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide
CID 119479747
(3R)-3-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]piperidine-1,3-dicarboxamide
CID 97145050
1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 60634792
(3R)-1-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 99970102
1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 63032493
N-(2-aminoethyl)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxamide
CID 119480898
N-(2-aminoethyl)-1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119482262
N-(2-aminoethyl)-1-[2-(2,6-difluorophenyl)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119482040
N-(2-aminoethyl)-1-propanoylpiperidine-3-carboxamide;hydrochloride
CID 119385384
N-(2-aminoethyl)-1-[3-(4-chlorophenyl)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119479751
(3R)-1-(dimethylsulfamoyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 28569761
N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119479231

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide;hydrochloride (CID 119480953) is N-(2-aminoethyl)-1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide;hydrochloride is Cc1cccc(CSCC(=O)N2CCCC(C(=O)NCCN)C2)c1.Cl.
What is the InChIKey of N-(2-aminoethyl)-1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide;hydrochloride?
The InChIKey is PFSAWTZKKAHNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.ClH/c1-14-4-2-5-15(10-14)12-24-13-17(22)21-9-3-6-16(11-21)18(23)20-8-7-19;/h2,4-5,10,16H,3,6-9,11-13,19H2,1H3,(H,20,23);1H.
What are the key properties of N-(2-aminoethyl)-1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide;hydrochloride?
N-(2-aminoethyl)-1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide;hydrochloride has a molecular weight of 385.96 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119480953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).