N-[3-[(2-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide;hydrochloride

C17H27ClN2OS — CID 154901383

IUPACN-[3-[(2-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide;hydrochloride
SMILESCc1ccccc1CSCCCNC(=O)C1CCCNC1.Cl
InChIInChI=1S/C17H26N2OS.ClH/c1-14-6-2-3-7-16(14)13-21-11-5-10-19-17(20)15-8-4-9-18-12-15;/h2-3,6-7,15,18H,4-5,8-13H2,1H3,(H,19,20);1H
InChIKeyVNYHFZIQORQPKJ-UHFFFAOYSA-N
MW342.94 g/mol
LogP3.16
Rot. Bonds7

About N-[3-[(2-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide;hydrochloride

N-[3-[(2-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide;hydrochloride (PubChem CID 154901383) has the molecular formula C17H27ClN2OS and a molecular weight of 342.94 g/mol. Its IUPAC name is N-[3-[(2-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(2-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide;hydrochloride
PubChem CID154901383
Molecular FormulaC17H27ClN2OS
Molecular Weight342.94 g/mol
Exact Mass342.15
IUPAC NameN-[3-[(2-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide;hydrochloride
SMILESCc1ccccc1CSCCCNC(=O)C1CCCNC1.Cl
InChIInChI=1S/C17H26N2OS.ClH/c1-14-6-2-3-7-16(14)13-21-11-5-10-19-17(20)15-8-4-9-18-12-15;/h2-3,6-7,15,18H,4-5,8-13H2,1H3,(H,19,20);1H
InChIKeyVNYHFZIQORQPKJ-UHFFFAOYSA-N
XLogP3.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.94
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-methylphenoxy)propyl]piperidine-3-carboxamide;hydrochloride
CID 119317016
N-(3-methylsulfanylpropyl)piperidine-3-carboxamide;hydrochloride
CID 119280390
N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 66770651
cis-(1R,3S)-3-hydroxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide
CID 133267041
1-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 132650320
(3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 97195010
N-[4-(2-bromophenyl)sulfanylbutyl]piperidine-3-carboxamide
CID 119322135
N-[3-(1-phenylethoxy)propyl]piperidine-3-carboxamide;hydrochloride
CID 119273576
(3S)-N-[[2-(hydroxymethyl)phenyl]methyl]piperidine-3-carboxamide
CID 124591380
2-[2-[[[(3R)-piperidine-3-carbonyl]amino]methyl]phenyl]acetic acid
CID 81317773
N-[2-[(4-methylbenzoyl)amino]ethyl]piperidine-3-carboxamide;hydrochloride
CID 119299602
(3S)-N-(3-methylsulfonylpropyl)piperidine-3-carboxamide
CID 81128243

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-[3-[(2-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide;hydrochloride (CID 154901383) is N-[3-[(2-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[(2-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[(2-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide;hydrochloride is Cc1ccccc1CSCCCNC(=O)C1CCCNC1.Cl.
What is the InChIKey of N-[3-[(2-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide;hydrochloride?
The InChIKey is VNYHFZIQORQPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS.ClH/c1-14-6-2-3-7-16(14)13-21-11-5-10-19-17(20)15-8-4-9-18-12-15;/h2-3,6-7,15,18H,4-5,8-13H2,1H3,(H,19,20);1H.
What are the key properties of N-[3-[(2-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide;hydrochloride?
N-[3-[(2-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide;hydrochloride has a molecular weight of 342.94 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 154901383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).