N-(1-methylpiperidin-4-yl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide

C18H21N3O4S — CID 19500840

IUPACN-(1-methylpiperidin-4-yl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide
SMILESCN1CCC(NC(=O)c2cc(COc3ccc([N+](=O)[O-])cc3)cs2)CC1
InChIInChI=1S/C18H21N3O4S/c1-20-8-6-14(7-9-20)19-18(22)17-10-13(12-26-17)11-25-16-4-2-15(3-5-16)21(23)24/h2-5,10,12,14H,6-9,11H2,1H3,(H,19,22)
InChIKeyRTFNUQARBSOMRD-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.06
Rot. Bonds6

About N-(1-methylpiperidin-4-yl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide

N-(1-methylpiperidin-4-yl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19500840) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide
PubChem CID19500840
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC NameN-(1-methylpiperidin-4-yl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide
SMILESCN1CCC(NC(=O)c2cc(COc3ccc([N+](=O)[O-])cc3)cs2)CC1
InChIInChI=1S/C18H21N3O4S/c1-20-8-6-14(7-9-20)19-18(22)17-10-13(12-26-17)11-25-16-4-2-15(3-5-16)21(23)24/h2-5,10,12,14H,6-9,11H2,1H3,(H,19,22)
InChIKeyRTFNUQARBSOMRD-UHFFFAOYSA-N
XLogP3.06
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.06
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-[(3-chlorophenoxy)methyl]-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 19505245
N-cycloheptyl-4-[(4-methoxyphenoxy)methyl]thiophene-2-carboxamide
CID 19499174
N-cyclohexyl-4-[(4-methoxyphenoxy)methyl]thiophene-2-carboxamide
CID 19499225
4-[(4-chlorophenoxy)methyl]-N-cyclopropylthiophene-2-carboxamide
CID 19503287
N-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19500834
4-[(4-fluorophenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)thiophene-2-carboxamide
CID 19469556
4-[(4-chlorophenoxy)methyl]-N-cyclohexylthiophene-2-carboxamide
CID 19503355
4-[(4-chlorophenoxy)methyl]-N-cycloheptylthiophene-2-carboxamide
CID 19503276
4-[(4-nitrophenoxy)methyl]-N-(4-phenylphenyl)thiophene-2-carboxamide
CID 19497084
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19491228
4-[(4-nitrophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 19497034
4-[(4-chloro-3-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)thiophene-2-carboxamide
CID 19483426

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-(1-methylpiperidin-4-yl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide (CID 19500840) is N-(1-methylpiperidin-4-yl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide is CN1CCC(NC(=O)c2cc(COc3ccc([N+](=O)[O-])cc3)cs2)CC1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is RTFNUQARBSOMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-20-8-6-14(7-9-20)19-18(22)17-10-13(12-26-17)11-25-16-4-2-15(3-5-16)21(23)24/h2-5,10,12,14H,6-9,11H2,1H3,(H,19,22).
What are the key properties of N-(1-methylpiperidin-4-yl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide?
N-(1-methylpiperidin-4-yl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19500840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).