1-(2-nitrophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide

C24H24N4O3S — CID 46668940

IUPAC1-(2-nitrophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(SCc2cccnc2)cc1)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H24N4O3S/c29-24(19-11-14-27(15-12-19)22-5-1-2-6-23(22)28(30)31)26-20-7-9-21(10-8-20)32-17-18-4-3-13-25-16-18/h1-10,13,16,19H,11-12,14-15,17H2,(H,26,29)
InChIKeyBHTSIEHBMTVAIZ-UHFFFAOYSA-N
MW448.55 g/mol
LogP5.14
Rot. Bonds7

About 1-(2-nitrophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide

1-(2-nitrophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide (PubChem CID 46668940) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-nitrophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide
PubChem CID46668940
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name1-(2-nitrophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(SCc2cccnc2)cc1)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H24N4O3S/c29-24(19-11-14-27(15-12-19)22-5-1-2-6-23(22)28(30)31)26-20-7-9-21(10-8-20)32-17-18-4-3-13-25-16-18/h1-10,13,16,19H,11-12,14-15,17H2,(H,26,29)
InChIKeyBHTSIEHBMTVAIZ-UHFFFAOYSA-N
XLogP5.14
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-iodophenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 17494985
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 39280111
N-(4-carbamoylphenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9431636
1,1-dioxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]thiolane-3-carboxamide
CID 55468735
1-(benzenesulfonyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-2-carboxamide
CID 55468628
N-(3-methyl-2-pyridinyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 35031896
1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide
CID 55629250
1-(2-nitrophenyl)-N-(2-phenylpyrimidin-5-yl)piperidine-4-carboxamide
CID 134009397
1-(2-nitrophenyl)-N-quinolin-2-ylpiperidine-4-carboxamide
CID 55367657
1-(5-bromo-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 133453814
N-(3-acetamidophenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 26114451
N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 41283279

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-nitrophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide (CID 46668940) is 1-(2-nitrophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-nitrophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-nitrophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide is O=C(Nc1ccc(SCc2cccnc2)cc1)C1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-nitrophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide?
The InChIKey is BHTSIEHBMTVAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c29-24(19-11-14-27(15-12-19)22-5-1-2-6-23(22)28(30)31)26-20-7-9-21(10-8-20)32-17-18-4-3-13-25-16-18/h1-10,13,16,19H,11-12,14-15,17H2,(H,26,29).
What are the key properties of 1-(2-nitrophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide?
1-(2-nitrophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 46668940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).