4-(2-methoxyethylamino)-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide

C20H25N3O5S — CID 55505263

IUPAC4-(2-methoxyethylamino)-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
SMILESCOCCNc1ccc(C(=O)N(Cc2cccs2)CC2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H25N3O5S/c1-27-10-8-21-18-7-6-15(12-19(18)23(25)26)20(24)22(13-16-4-2-9-28-16)14-17-5-3-11-29-17/h3,5-7,11-12,16,21H,2,4,8-10,13-14H2,1H3
InChIKeyZDXODMPDDHFWIX-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.54
Rot. Bonds10

About 4-(2-methoxyethylamino)-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide

4-(2-methoxyethylamino)-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 55505263) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(2-methoxyethylamino)-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
PubChem CID55505263
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name4-(2-methoxyethylamino)-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
SMILESCOCCNc1ccc(C(=O)N(Cc2cccs2)CC2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H25N3O5S/c1-27-10-8-21-18-7-6-15(12-19(18)23(25)26)20(24)22(13-16-4-2-9-28-16)14-17-5-3-11-29-17/h3,5-7,11-12,16,21H,2,4,8-10,13-14H2,1H3
InChIKeyZDXODMPDDHFWIX-UHFFFAOYSA-N
XLogP3.54
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55389172
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55389320
3,4-difluoro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 60601065
N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 95287975
N-(oxolan-2-ylmethyl)-4-propan-2-yl-N-(thiophen-2-ylmethyl)benzamide
CID 55438197
3-iodo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55389165
3-(tert-butylsulfamoyl)-4-methoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55389080
4-methoxy-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 17438424
3-cyano-N-[[(2R)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 51981233
3-nitro-N-[2-oxo-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]benzamide
CID 112795559
N-(4,5-dimethyl-2-nitrophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055265
N-(2-methoxyethyl)-3-nitro-4-piperidin-1-yl-N-(thiophen-2-ylmethyl)benzamide
CID 18121936

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylamino)-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 4-(2-methoxyethylamino)-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide (CID 55505263) is 4-(2-methoxyethylamino)-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 4-(2-methoxyethylamino)-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 4-(2-methoxyethylamino)-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide is COCCNc1ccc(C(=O)N(Cc2cccs2)CC2CCCO2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methoxyethylamino)-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is ZDXODMPDDHFWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-27-10-8-21-18-7-6-15(12-19(18)23(25)26)20(24)22(13-16-4-2-9-28-16)14-17-5-3-11-29-17/h3,5-7,11-12,16,21H,2,4,8-10,13-14H2,1H3.
What are the key properties of 4-(2-methoxyethylamino)-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide?
4-(2-methoxyethylamino)-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 419.50 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylamino)-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 55505263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).