3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid

C21H22N4O5S — CID 28688294

IUPAC3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC(=S)Nc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C21H22N4O5S/c1-13-7-9-24(10-8-13)18-6-5-16(25(29)30)12-17(18)19(26)23-21(31)22-15-4-2-3-14(11-15)20(27)28/h2-6,11-13H,7-10H2,1H3,(H,27,28)(H2,22,23,26,31)
InChIKeyAQOAYYKQNUZHCJ-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.66
Rot. Bonds5

About 3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid

3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid (PubChem CID 28688294) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid
PubChem CID28688294
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC(=S)Nc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C21H22N4O5S/c1-13-7-9-24(10-8-13)18-6-5-16(25(29)30)12-17(18)19(26)23-21(31)22-15-4-2-3-14(11-15)20(27)28/h2-6,11-13H,7-10H2,1H3,(H,27,28)(H2,22,23,26,31)
InChIKeyAQOAYYKQNUZHCJ-UHFFFAOYSA-N
XLogP3.66
TPSA124.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55529341
N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 43913870
N-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 2906813
4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 28688268
N-(4-carbamoylphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26252989
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 43914593
2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid
CID 28674359
N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26364765
N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 28688283
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095276

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid?
The IUPAC name of 3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid (CID 28688294) is 3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC(=S)Nc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid?
The InChIKey is AQOAYYKQNUZHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-13-7-9-24(10-8-13)18-6-5-16(25(29)30)12-17(18)19(26)23-21(31)22-15-4-2-3-14(11-15)20(27)28/h2-6,11-13H,7-10H2,1H3,(H,27,28)(H2,22,23,26,31).
What are the key properties of 3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid?
3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid has a molecular weight of 442.50 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 28688294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).