5-methyl-N-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide

C18H21N3O5S2 — CID 133393844

IUPAC5-methyl-N-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)NC2CCN(c3cccc(S(C)(=O)=O)c3[N+](=O)[O-])CC2)s1
InChIInChI=1S/C18H21N3O5S2/c1-12-6-7-15(27-12)18(22)19-13-8-10-20(11-9-13)14-4-3-5-16(28(2,25)26)17(14)21(23)24/h3-7,13H,8-11H2,1-2H3,(H,19,22)
InChIKeyQOPVYPVNWKXGHX-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.77
Rot. Bonds5

About 5-methyl-N-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide

5-methyl-N-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide (PubChem CID 133393844) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 5-methyl-N-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide
PubChem CID133393844
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Name5-methyl-N-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)NC2CCN(c3cccc(S(C)(=O)=O)c3[N+](=O)[O-])CC2)s1
InChIInChI=1S/C18H21N3O5S2/c1-12-6-7-15(27-12)18(22)19-13-8-10-20(11-9-13)14-4-3-5-16(28(2,25)26)17(14)21(23)24/h3-7,13H,8-11H2,1-2H3,(H,19,22)
InChIKeyQOPVYPVNWKXGHX-UHFFFAOYSA-N
XLogP2.77
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[4-[(5-methylthiophene-2-carbonyl)amino]piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133278490
5-methyl-N-[1-[1-(3-nitroanilino)-1-oxopropan-2-yl]piperidin-4-yl]thiophene-2-carboxamide
CID 49448351
4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133413985
3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
CID 133414248
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-5-methylthiophene-2-carboxamide
CID 49432411
2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole
CID 133393278
N-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-methylthiophene-2-carboxamide
CID 49460434
4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133393881
2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine
CID 133432569
6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane
CID 99780504
5-methyl-N-[1-(6-methylpyrazin-2-yl)piperidin-4-yl]thiophene-2-carboxamide
CID 133469263
N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-methylthiophene-2-carboxamide
CID 49460452

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide (CID 133393844) is 5-methyl-N-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide is Cc1ccc(C(=O)NC2CCN(c3cccc(S(C)(=O)=O)c3[N+](=O)[O-])CC2)s1.
What is the InChIKey of 5-methyl-N-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide?
The InChIKey is QOPVYPVNWKXGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-12-6-7-15(27-12)18(22)19-13-8-10-20(11-9-13)14-4-3-5-16(28(2,25)26)17(14)21(23)24/h3-7,13H,8-11H2,1-2H3,(H,19,22).
What are the key properties of 5-methyl-N-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide?
5-methyl-N-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 133393844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).