1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide

C26H25N3O4S — CID 26462515

IUPAC1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide
SMILESCc1ccc(Sc2ccc(C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H25N3O4S/c1-18-7-10-22(11-8-18)34-24-12-9-20(17-23(24)29(32)33)26(31)28-15-13-19(14-16-28)25(30)27-21-5-3-2-4-6-21/h2-12,17,19H,13-16H2,1H3,(H,27,30)
InChIKeyKMKZFXDWGPVKJF-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.55
Rot. Bonds6

About 1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide

1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 26462515) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide
PubChem CID26462515
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide
SMILESCc1ccc(Sc2ccc(C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H25N3O4S/c1-18-7-10-22(11-8-18)34-24-12-9-20(17-23(24)29(32)33)26(31)28-15-13-19(14-16-28)25(30)27-21-5-3-2-4-6-21/h2-12,17,19H,13-16H2,1H3,(H,27,30)
InChIKeyKMKZFXDWGPVKJF-UHFFFAOYSA-N
XLogP5.55
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365578
1-[2-[(4-methyl-3-nitrobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide
CID 41445973
N-(3-nitrophenyl)-1-(4-phenylbenzoyl)piperidine-4-carboxamide
CID 1315418
N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26584159
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
[1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 36802674
N-(4-acetylphenyl)-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 113007858
1-(4-methylbenzoyl)-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 113006809
1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid
CID 122035703
1-(4-tert-butylbenzoyl)-N-phenylpiperidine-4-carboxamide
CID 113006047
1-(3,4-dimethoxybenzoyl)-N-(4-methylphenyl)piperidine-4-carboxamide
CID 113006178
[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 92695052

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide (CID 26462515) is 1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide is Cc1ccc(Sc2ccc(C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is KMKZFXDWGPVKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-18-7-10-22(11-8-18)34-24-12-9-20(17-23(24)29(32)33)26(31)28-15-13-19(14-16-28)25(30)27-21-5-3-2-4-6-21/h2-12,17,19H,13-16H2,1H3,(H,27,30).
What are the key properties of 1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide?
1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 26462515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).