[4-(2-methoxy-5-nitroanilino)piperidin-1-yl]-thiophen-2-ylmethanone

C17H19N3O4S — CID 2981721

IUPAC[4-(2-methoxy-5-nitroanilino)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc([N+](=O)[O-])cc1NC1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C17H19N3O4S/c1-24-15-5-4-13(20(22)23)11-14(15)18-12-6-8-19(9-7-12)17(21)16-3-2-10-25-16/h2-5,10-12,18H,6-9H2,1H3
InChIKeyZBMWTSOTGDKGGM-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.38
Rot. Bonds5

About [4-(2-methoxy-5-nitroanilino)piperidin-1-yl]-thiophen-2-ylmethanone

[4-(2-methoxy-5-nitroanilino)piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 2981721) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is [4-(2-methoxy-5-nitroanilino)piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(2-methoxy-5-nitroanilino)piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID2981721
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name[4-(2-methoxy-5-nitroanilino)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc([N+](=O)[O-])cc1NC1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C17H19N3O4S/c1-24-15-5-4-13(20(22)23)11-14(15)18-12-6-8-19(9-7-12)17(21)16-3-2-10-25-16/h2-5,10-12,18H,6-9H2,1H3
InChIKeyZBMWTSOTGDKGGM-UHFFFAOYSA-N
XLogP3.38
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.38
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'}

Analyze [4-(2-methoxy-5-nitroanilino)piperidin-1-yl]-thiophen-2-ylmethanone 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

Thiophene-2-carboxylic acid {4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-amide
CID 10248783
N-(2-methoxy-5-nitrophenyl)-5-methylthiophene-3-carboxamide
CID 1246830
N-(2-methoxy-5-nitrophenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 2520723
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 10617524
Thiophene-3-carboxylic acid {4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-amide
CID 9999428
3-Methyl-thiophene-2-carboxylic acid {2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-amide
CID 10021391
5-Methyl-thiophene-2-carboxylic acid {4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-amide
CID 10091635
3-Methyl-thiophene-2-carboxylic acid {4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-amide
CID 10407915
5-Methyl-thiophene-2-carboxylic acid {2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-amide
CID 10473644
N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}thiophene-3-carboxamide
CID 11725128
1-(2-Methoxyphenyl)-4-(thiophene-2-carbonyl)piperazine
CID 694533
[4-[4-(2-Methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 660959

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-5-nitroanilino)piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(2-methoxy-5-nitroanilino)piperidin-1-yl]-thiophen-2-ylmethanone (CID 2981721) is [4-(2-methoxy-5-nitroanilino)piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(2-methoxy-5-nitroanilino)piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(2-methoxy-5-nitroanilino)piperidin-1-yl]-thiophen-2-ylmethanone is COc1ccc([N+](=O)[O-])cc1NC1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of [4-(2-methoxy-5-nitroanilino)piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is ZBMWTSOTGDKGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-24-15-5-4-13(20(22)23)11-14(15)18-12-6-8-19(9-7-12)17(21)16-3-2-10-25-16/h2-5,10-12,18H,6-9H2,1H3.
What are the key properties of [4-(2-methoxy-5-nitroanilino)piperidin-1-yl]-thiophen-2-ylmethanone?
[4-(2-methoxy-5-nitroanilino)piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 361.42 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-5-nitroanilino)piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2981721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).