4-[[(2-nitro-5-thiophen-2-ylphenyl)carbamoylamino]methyl]piperidine-1-carboxylic acid

C18H20N4O5S — CID 70982745

IUPAC4-[[(2-nitro-5-thiophen-2-ylphenyl)carbamoylamino]methyl]piperidine-1-carboxylic acid
SMILESO=C(NCC1CCN(C(=O)O)CC1)Nc1cc(-c2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O5S/c23-17(19-11-12-5-7-21(8-6-12)18(24)25)20-14-10-13(16-2-1-9-28-16)3-4-15(14)22(26)27/h1-4,9-10,12H,5-8,11H2,(H,24,25)(H2,19,20,23)
InChIKeyLEWAQFYNPDDZEO-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.83
Rot. Bonds5

About 4-[[(2-nitro-5-thiophen-2-ylphenyl)carbamoylamino]methyl]piperidine-1-carboxylic acid

4-[[(2-nitro-5-thiophen-2-ylphenyl)carbamoylamino]methyl]piperidine-1-carboxylic acid (PubChem CID 70982745) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-[[(2-nitro-5-thiophen-2-ylphenyl)carbamoylamino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-nitro-5-thiophen-2-ylphenyl)carbamoylamino]methyl]piperidine-1-carboxylic acid
PubChem CID70982745
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name4-[[(2-nitro-5-thiophen-2-ylphenyl)carbamoylamino]methyl]piperidine-1-carboxylic acid
SMILESO=C(NCC1CCN(C(=O)O)CC1)Nc1cc(-c2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O5S/c23-17(19-11-12-5-7-21(8-6-12)18(24)25)20-14-10-13(16-2-1-9-28-16)3-4-15(14)22(26)27/h1-4,9-10,12H,5-8,11H2,(H,24,25)(H2,19,20,23)
InChIKeyLEWAQFYNPDDZEO-UHFFFAOYSA-N
XLogP3.83
TPSA124.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.83
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[(1-methylpiperidin-4-yl)methyl]-3-(2-nitro-5-thiophen-2-ylphenyl)urea;1-(2-nitro-5-thiophen-2-ylphenyl)-3-(piperidin-4-ylmethyl)urea
CID 158774005
2-(1-acetylpiperidin-4-yl)-N-(2-iodo-5-thiophen-2-ylphenyl)acetamide
CID 71007326
N-(2-nitro-5-thiophen-2-ylphenyl)formamide
CID 168651677
4-isocyano-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide
CID 59736694
N-(2-nitro-4-thiophen-2-ylphenyl)acetamide
CID 110477271
3-amino-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide
CID 89158009
N-(2-nitro-4-thiophen-2-ylphenyl)benzamide
CID 91406770
(1-acetylazetidin-3-yl)methyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate
CID 71465770
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
N-(2-nitrophenyl)-3-thiophen-2-ylbenzamide
CID 4862006
2-amino-4-hydroxy-5-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 99785377
N-tert-butyl-2-[4-[[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]methyl]piperidin-1-yl]acetamide
CID 167825441

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-nitro-5-thiophen-2-ylphenyl)carbamoylamino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[(2-nitro-5-thiophen-2-ylphenyl)carbamoylamino]methyl]piperidine-1-carboxylic acid (CID 70982745) is 4-[[(2-nitro-5-thiophen-2-ylphenyl)carbamoylamino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-nitro-5-thiophen-2-ylphenyl)carbamoylamino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[(2-nitro-5-thiophen-2-ylphenyl)carbamoylamino]methyl]piperidine-1-carboxylic acid is O=C(NCC1CCN(C(=O)O)CC1)Nc1cc(-c2cccs2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[[(2-nitro-5-thiophen-2-ylphenyl)carbamoylamino]methyl]piperidine-1-carboxylic acid?
The InChIKey is LEWAQFYNPDDZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c23-17(19-11-12-5-7-21(8-6-12)18(24)25)20-14-10-13(16-2-1-9-28-16)3-4-15(14)22(26)27/h1-4,9-10,12H,5-8,11H2,(H,24,25)(H2,19,20,23).
What are the key properties of 4-[[(2-nitro-5-thiophen-2-ylphenyl)carbamoylamino]methyl]piperidine-1-carboxylic acid?
4-[[(2-nitro-5-thiophen-2-ylphenyl)carbamoylamino]methyl]piperidine-1-carboxylic acid has a molecular weight of 404.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-nitro-5-thiophen-2-ylphenyl)carbamoylamino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 70982745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).