N-[4-(3-methylpiperidin-1-yl)-3-nitrophenyl]thiophene-2-carboxamide

C17H19N3O3S — CID 2949298

IUPACN-[4-(3-methylpiperidin-1-yl)-3-nitrophenyl]thiophene-2-carboxamide
SMILESCC1CCCN(c2ccc(NC(=O)c3cccs3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H19N3O3S/c1-12-4-2-8-19(11-12)14-7-6-13(10-15(14)20(22)23)18-17(21)16-5-3-9-24-16/h3,5-7,9-10,12H,2,4,8,11H2,1H3,(H,18,21)
InChIKeyXQHUDATVUBIBQC-UHFFFAOYSA-N
MW345.42 g/mol
LogP4.14
Rot. Bonds4

About N-[4-(3-methylpiperidin-1-yl)-3-nitrophenyl]thiophene-2-carboxamide

N-[4-(3-methylpiperidin-1-yl)-3-nitrophenyl]thiophene-2-carboxamide (PubChem CID 2949298) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-[4-(3-methylpiperidin-1-yl)-3-nitrophenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-methylpiperidin-1-yl)-3-nitrophenyl]thiophene-2-carboxamide
PubChem CID2949298
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC NameN-[4-(3-methylpiperidin-1-yl)-3-nitrophenyl]thiophene-2-carboxamide
SMILESCC1CCCN(c2ccc(NC(=O)c3cccs3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H19N3O3S/c1-12-4-2-8-19(11-12)14-7-6-13(10-15(14)20(22)23)18-17(21)16-5-3-9-24-16/h3,5-7,9-10,12H,2,4,8,11H2,1H3,(H,18,21)
InChIKeyXQHUDATVUBIBQC-UHFFFAOYSA-N
XLogP4.14
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-(4-acetamidophenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 1081265
4-[4-Fluoro-5-(4-methylpiperidyl)-2-nitrophenyl]piperazinyl 2-thienyl ketone
CID 2881247
N-[4-(4-methyl-1-piperazinyl)phenyl]-2-thiophenecarboxamide
CID 718994
[4-[3-(Cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 2915839
[4-[3-(Ethylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 2960766
N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]-2-thiophenecarboxamide
CID 2966065
N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide
CID 44526216
N-[2-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 1248546
N-[5-nitro-2-(1-pyrrolidinyl)phenyl]-2-thiophenecarboxamide
CID 2966315
5-methyl-N-(2-nitrophenyl)thiophene-3-carboxamide
CID 2970306
N-[2-(4-acetylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 2993527
N-(2-piperidin-1-ylphenyl)thiophene-2-carboxamide
CID 890979

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylpiperidin-1-yl)-3-nitrophenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(3-methylpiperidin-1-yl)-3-nitrophenyl]thiophene-2-carboxamide (CID 2949298) is N-[4-(3-methylpiperidin-1-yl)-3-nitrophenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(3-methylpiperidin-1-yl)-3-nitrophenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(3-methylpiperidin-1-yl)-3-nitrophenyl]thiophene-2-carboxamide is CC1CCCN(c2ccc(NC(=O)c3cccs3)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-[4-(3-methylpiperidin-1-yl)-3-nitrophenyl]thiophene-2-carboxamide?
The InChIKey is XQHUDATVUBIBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-12-4-2-8-19(11-12)14-7-6-13(10-15(14)20(22)23)18-17(21)16-5-3-9-24-16/h3,5-7,9-10,12H,2,4,8,11H2,1H3,(H,18,21).
What are the key properties of N-[4-(3-methylpiperidin-1-yl)-3-nitrophenyl]thiophene-2-carboxamide?
N-[4-(3-methylpiperidin-1-yl)-3-nitrophenyl]thiophene-2-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylpiperidin-1-yl)-3-nitrophenyl]thiophene-2-carboxamide is sourced from PubChem (CID 2949298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).