1-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-N-pyridin-2-ylpiperidine-4-carboxamide

C24H21FN4O4S — CID 55808631

IUPAC1-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-N-pyridin-2-ylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccn1)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2F)CC1
InChIInChI=1S/C24H21FN4O4S/c25-19-5-1-2-6-21(19)34-20-9-8-17(29(32)33)15-18(20)24(31)28-13-10-16(11-14-28)23(30)27-22-7-3-4-12-26-22/h1-9,12,15-16H,10-11,13-14H2,(H,26,27,30)
InChIKeyGYHPWSWPWNFQSU-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.77
Rot. Bonds6

About 1-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-N-pyridin-2-ylpiperidine-4-carboxamide

1-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-N-pyridin-2-ylpiperidine-4-carboxamide (PubChem CID 55808631) has the molecular formula C24H21FN4O4S and a molecular weight of 480.52 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-N-pyridin-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-N-pyridin-2-ylpiperidine-4-carboxamide
PubChem CID55808631
Molecular FormulaC24H21FN4O4S
Molecular Weight480.52 g/mol
Exact Mass480.13
IUPAC Name1-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-N-pyridin-2-ylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccn1)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2F)CC1
InChIInChI=1S/C24H21FN4O4S/c25-19-5-1-2-6-21(19)34-20-9-8-17(29(32)33)15-18(20)24(31)28-13-10-16(11-14-28)23(30)27-22-7-3-4-12-26-22/h1-9,12,15-16H,10-11,13-14H2,(H,26,27,30)
InChIKeyGYHPWSWPWNFQSU-UHFFFAOYSA-N
XLogP4.77
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.77
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

[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 134055484
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 34005334
N-pyridin-2-yl-1-(3,4,5-trimethoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 55808350
1-(2-fluorobenzoyl)-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 17019017
1-(2-chlorobenzoyl)-N-(2-chloro-4-nitrophenyl)piperidine-4-carboxamide
CID 17223292
1-(2-oxo-1H-quinoline-4-carbonyl)-N-pyridin-2-ylpiperidine-4-carboxamide
CID 71893089
N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
CID 55477806
N'-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55477033
1-(2-ethoxypyridine-3-carbonyl)-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55808630
1-(1-methylindole-3-carbonyl)-N-pyridin-2-ylpiperidine-4-carboxamide
CID 51123650
1-(5-nitro-2-phenoxybenzoyl)-N-phenylpiperidine-4-carboxamide
CID 52637096
1-(5-benzyl-2-hydroxybenzoyl)-N-pyridin-2-ylpiperidine-4-carboxamide
CID 51132718

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-N-pyridin-2-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-N-pyridin-2-ylpiperidine-4-carboxamide (CID 55808631) is 1-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-N-pyridin-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-N-pyridin-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-N-pyridin-2-ylpiperidine-4-carboxamide is O=C(Nc1ccccn1)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2F)CC1.
What is the InChIKey of 1-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-N-pyridin-2-ylpiperidine-4-carboxamide?
The InChIKey is GYHPWSWPWNFQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4S/c25-19-5-1-2-6-21(19)34-20-9-8-17(29(32)33)15-18(20)24(31)28-13-10-16(11-14-28)23(30)27-22-7-3-4-12-26-22/h1-9,12,15-16H,10-11,13-14H2,(H,26,27,30).
What are the key properties of 1-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-N-pyridin-2-ylpiperidine-4-carboxamide?
1-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-N-pyridin-2-ylpiperidine-4-carboxamide has a molecular weight of 480.52 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-N-pyridin-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 55808631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).