N-(2-aminoethyl)-1-[3-(pyridin-2-ylmethylsulfanyl)propanoyl]piperidine-3-carboxamide

C17H26N4O2S — CID 119481911

IUPACN-(2-aminoethyl)-1-[3-(pyridin-2-ylmethylsulfanyl)propanoyl]piperidine-3-carboxamide
SMILESNCCNC(=O)C1CCCN(C(=O)CCSCc2ccccn2)C1
InChIInChI=1S/C17H26N4O2S/c18-7-9-20-17(23)14-4-3-10-21(12-14)16(22)6-11-24-13-15-5-1-2-8-19-15/h1-2,5,8,14H,3-4,6-7,9-13,18H2,(H,20,23)
InChIKeyHOOBWHUDVLBYKB-UHFFFAOYSA-N
MW350.49 g/mol
LogP1.02
Rot. Bonds8

About N-(2-aminoethyl)-1-[3-(pyridin-2-ylmethylsulfanyl)propanoyl]piperidine-3-carboxamide

N-(2-aminoethyl)-1-[3-(pyridin-2-ylmethylsulfanyl)propanoyl]piperidine-3-carboxamide (PubChem CID 119481911) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-[3-(pyridin-2-ylmethylsulfanyl)propanoyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-[3-(pyridin-2-ylmethylsulfanyl)propanoyl]piperidine-3-carboxamide
PubChem CID119481911
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC NameN-(2-aminoethyl)-1-[3-(pyridin-2-ylmethylsulfanyl)propanoyl]piperidine-3-carboxamide
SMILESNCCNC(=O)C1CCCN(C(=O)CCSCc2ccccn2)C1
InChIInChI=1S/C17H26N4O2S/c18-7-9-20-17(23)14-4-3-10-21(12-14)16(22)6-11-24-13-15-5-1-2-8-19-15/h1-2,5,8,14H,3-4,6-7,9-13,18H2,(H,20,23)
InChIKeyHOOBWHUDVLBYKB-UHFFFAOYSA-N
XLogP1.02
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxamide
CID 119480930
N-[2-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide;dihydrochloride
CID 119480499
3-benzylsulfanyl-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one
CID 91831465
(3R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 95563492
N-(2-aminoethyl)-1-[3-(2-fluorophenoxy)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119480114
N-(2-aminoethyl)-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]piperidine-3-carboxamide
CID 119480187
N-(2-aminoethyl)-1-[3-(benzenesulfonamido)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119481380
1-N,1-N-dimethyl-3-N-(2-pyridin-2-ylethyl)piperidine-1,3-dicarboxamide
CID 47028685
1-N-phenyl-3-N-(2-pyridin-2-ylethyl)piperidine-1,3-dicarboxamide
CID 51250780
N-(2-aminoethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119480845
N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoyl]piperidine-3-carboxamide
CID 119479232
N-(2-aminoethyl)-1-[3-(4-chlorophenyl)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119479751

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-[3-(pyridin-2-ylmethylsulfanyl)propanoyl]piperidine-3-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-[3-(pyridin-2-ylmethylsulfanyl)propanoyl]piperidine-3-carboxamide (CID 119481911) is N-(2-aminoethyl)-1-[3-(pyridin-2-ylmethylsulfanyl)propanoyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-[3-(pyridin-2-ylmethylsulfanyl)propanoyl]piperidine-3-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-[3-(pyridin-2-ylmethylsulfanyl)propanoyl]piperidine-3-carboxamide is NCCNC(=O)C1CCCN(C(=O)CCSCc2ccccn2)C1.
What is the InChIKey of N-(2-aminoethyl)-1-[3-(pyridin-2-ylmethylsulfanyl)propanoyl]piperidine-3-carboxamide?
The InChIKey is HOOBWHUDVLBYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c18-7-9-20-17(23)14-4-3-10-21(12-14)16(22)6-11-24-13-15-5-1-2-8-19-15/h1-2,5,8,14H,3-4,6-7,9-13,18H2,(H,20,23).
What are the key properties of N-(2-aminoethyl)-1-[3-(pyridin-2-ylmethylsulfanyl)propanoyl]piperidine-3-carboxamide?
N-(2-aminoethyl)-1-[3-(pyridin-2-ylmethylsulfanyl)propanoyl]piperidine-3-carboxamide has a molecular weight of 350.49 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-[3-(pyridin-2-ylmethylsulfanyl)propanoyl]piperidine-3-carboxamide is sourced from PubChem (CID 119481911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).