N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-5-nitrothiophene-3-carboxamide

C19H21N3O5S — CID 112834504

IUPACN-[1-(4-ethoxybenzoyl)piperidin-4-yl]-5-nitrothiophene-3-carboxamide
SMILESCCOc1ccc(C(=O)N2CCC(NC(=O)c3csc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C19H21N3O5S/c1-2-27-16-5-3-13(4-6-16)19(24)21-9-7-15(8-10-21)20-18(23)14-11-17(22(25)26)28-12-14/h3-6,11-12,15H,2,7-10H2,1H3,(H,20,23)
InChIKeyBTDICOUMTQXVFW-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.09
Rot. Bonds6

About N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-5-nitrothiophene-3-carboxamide

N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-5-nitrothiophene-3-carboxamide (PubChem CID 112834504) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-5-nitrothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-ethoxybenzoyl)piperidin-4-yl]-5-nitrothiophene-3-carboxamide
PubChem CID112834504
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-[1-(4-ethoxybenzoyl)piperidin-4-yl]-5-nitrothiophene-3-carboxamide
SMILESCCOc1ccc(C(=O)N2CCC(NC(=O)c3csc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C19H21N3O5S/c1-2-27-16-5-3-13(4-6-16)19(24)21-9-7-15(8-10-21)20-18(23)14-11-17(22(25)26)28-12-14/h3-6,11-12,15H,2,7-10H2,1H3,(H,20,23)
InChIKeyBTDICOUMTQXVFW-UHFFFAOYSA-N
XLogP3.09
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.09
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'}

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Related Compounds

4-ethoxy-N-[1-(4-phenylbenzoyl)piperidin-4-yl]benzamide
CID 108551846
N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 112804006
N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 112804151
N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-3-phenylmethoxybenzamide
CID 112804050
4-ethoxy-N-[1-[4-(methanesulfonamido)benzoyl]piperidin-4-yl]benzamide
CID 108551873
N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 112804110
ethyl 4-[(4-ethoxybenzoyl)amino]piperidine-1-carboxylate
CID 31542192
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-4-ethoxybenzamide
CID 108551927
N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-ethyl-5-propylthiophene-2-carboxamide
CID 112804112
2-(2-cyanophenyl)-N-[1-(4-ethoxybenzoyl)piperidin-4-yl]benzamide
CID 112804628
N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-2,3,4-trifluorobenzamide
CID 108556775
4-bromo-2-chloro-N-[1-(4-ethoxybenzoyl)piperidin-4-yl]benzamide
CID 112838966

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-5-nitrothiophene-3-carboxamide?
The IUPAC name of N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-5-nitrothiophene-3-carboxamide (CID 112834504) is N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-5-nitrothiophene-3-carboxamide.
What is the SMILES notation for N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-5-nitrothiophene-3-carboxamide?
The canonical SMILES for N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-5-nitrothiophene-3-carboxamide is CCOc1ccc(C(=O)N2CCC(NC(=O)c3csc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-5-nitrothiophene-3-carboxamide?
The InChIKey is BTDICOUMTQXVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-2-27-16-5-3-13(4-6-16)19(24)21-9-7-15(8-10-21)20-18(23)14-11-17(22(25)26)28-12-14/h3-6,11-12,15H,2,7-10H2,1H3,(H,20,23).
What are the key properties of N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-5-nitrothiophene-3-carboxamide?
N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-5-nitrothiophene-3-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-5-nitrothiophene-3-carboxamide is sourced from PubChem (CID 112834504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).