N-[3-(3-carbamoylpiperidin-1-yl)propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide

C22H27FN4O2S — CID 56547756

IUPACN-[3-(3-carbamoylpiperidin-1-yl)propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
SMILESNC(=O)C1CCCN(CCCNC(=O)c2cccnc2SCc2ccc(F)cc2)C1
InChIInChI=1S/C22H27FN4O2S/c23-18-8-6-16(7-9-18)15-30-22-19(5-1-10-26-22)21(29)25-11-3-13-27-12-2-4-17(14-27)20(24)28/h1,5-10,17H,2-4,11-15H2,(H2,24,28)(H,25,29)
InChIKeyFEGRIZDKGYKCOU-UHFFFAOYSA-N
MW430.55 g/mol
LogP2.83
Rot. Bonds9

About N-[3-(3-carbamoylpiperidin-1-yl)propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide

N-[3-(3-carbamoylpiperidin-1-yl)propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 56547756) has the molecular formula C22H27FN4O2S and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[3-(3-carbamoylpiperidin-1-yl)propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-carbamoylpiperidin-1-yl)propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
PubChem CID56547756
Molecular FormulaC22H27FN4O2S
Molecular Weight430.55 g/mol
Exact Mass430.18
IUPAC NameN-[3-(3-carbamoylpiperidin-1-yl)propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
SMILESNC(=O)C1CCCN(CCCNC(=O)c2cccnc2SCc2ccc(F)cc2)C1
InChIInChI=1S/C22H27FN4O2S/c23-18-8-6-16(7-9-18)15-30-22-19(5-1-10-26-22)21(29)25-11-3-13-27-12-2-4-17(14-27)20(24)28/h1,5-10,17H,2-4,11-15H2,(H2,24,28)(H,25,29)
InChIKeyFEGRIZDKGYKCOU-UHFFFAOYSA-N
XLogP2.83
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.83
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

1-[3-[[3-(4-fluorophenyl)benzoyl]amino]propyl]piperidine-3-carboxamide
CID 118780803
(3R)-1-[3-[[3-(4-fluorophenyl)benzoyl]amino]propyl]piperidine-3-carboxamide
CID 125172984
1-[3-[(2-phenoxybenzoyl)amino]propyl]piperidine-3-carboxamide
CID 51134727
N-[3-[benzyl(methyl)amino]propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55756710
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[4-(3-methylpiperidin-1-yl)butyl]pyridine-3-carboxamide
CID 47041493
1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111311056
(4-cyclopentylpiperazin-1-yl)-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone
CID 55761553
1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111394996
(3S)-1-[2-[[2-(dimethylamino)benzoyl]amino]ethyl]piperidine-3-carboxamide
CID 28733147
N-[3-(4-bromoanilino)-3-oxopropyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55979342
2-bromo-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
CID 103753970
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)pyridine-3-carboxamide
CID 60543648

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-carbamoylpiperidin-1-yl)propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-(3-carbamoylpiperidin-1-yl)propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide (CID 56547756) is N-[3-(3-carbamoylpiperidin-1-yl)propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(3-carbamoylpiperidin-1-yl)propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(3-carbamoylpiperidin-1-yl)propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide is NC(=O)C1CCCN(CCCNC(=O)c2cccnc2SCc2ccc(F)cc2)C1.
What is the InChIKey of N-[3-(3-carbamoylpiperidin-1-yl)propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is FEGRIZDKGYKCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2S/c23-18-8-6-16(7-9-18)15-30-22-19(5-1-10-26-22)21(29)25-11-3-13-27-12-2-4-17(14-27)20(24)28/h1,5-10,17H,2-4,11-15H2,(H2,24,28)(H,25,29).
What are the key properties of N-[3-(3-carbamoylpiperidin-1-yl)propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
N-[3-(3-carbamoylpiperidin-1-yl)propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-carbamoylpiperidin-1-yl)propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 56547756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).