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

C20H24N4O4S — CID 49448351

IUPAC5-methyl-N-[1-[1-(3-nitroanilino)-1-oxopropan-2-yl]piperidin-4-yl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)NC2CCN(C(C)C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)s1
InChIInChI=1S/C20H24N4O4S/c1-13-6-7-18(29-13)20(26)21-15-8-10-23(11-9-15)14(2)19(25)22-16-4-3-5-17(12-16)24(27)28/h3-7,12,14-15H,8-11H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyFHIFPEUDHZYLET-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.19
Rot. Bonds6

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

5-methyl-N-[1-[1-(3-nitroanilino)-1-oxopropan-2-yl]piperidin-4-yl]thiophene-2-carboxamide (PubChem CID 49448351) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 5-methyl-N-[1-[1-(3-nitroanilino)-1-oxopropan-2-yl]piperidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[1-[1-(3-nitroanilino)-1-oxopropan-2-yl]piperidin-4-yl]thiophene-2-carboxamide
PubChem CID49448351
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name5-methyl-N-[1-[1-(3-nitroanilino)-1-oxopropan-2-yl]piperidin-4-yl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)NC2CCN(C(C)C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)s1
InChIInChI=1S/C20H24N4O4S/c1-13-6-7-18(29-13)20(26)21-15-8-10-23(11-9-15)14(2)19(25)22-16-4-3-5-17(12-16)24(27)28/h3-7,12,14-15H,8-11H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyFHIFPEUDHZYLET-UHFFFAOYSA-N
XLogP3.19
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
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

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CID 60510193
N-[1-[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]piperidin-4-yl]-5-methylthiophene-2-carboxamide
CID 94380039
2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide
CID 46563172
N-[1-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxopropan-2-yl]piperidin-4-yl]-5-methylthiophene-2-carboxamide
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N-cyclopropyl-4-[[1-(3-nitroanilino)-1-oxopropan-2-yl]amino]benzamide
CID 55511519
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide
CID 46807813
5-methyl-N-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide
CID 133393844
N-(3-nitrophenyl)-2-(2-thia-9-azaspiro[4.5]decan-9-yl)propanamide
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5-methyl-N-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide
CID 49448378
2-[4-[(5-methylthiophene-2-carbonyl)amino]piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133278490
2-(4-hydroxypiperidin-1-yl)-N-(4-nitrophenyl)propanamide
CID 18284057
N-cyclopropyl-2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[1-[1-(3-nitroanilino)-1-oxopropan-2-yl]piperidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-[1-[1-(3-nitroanilino)-1-oxopropan-2-yl]piperidin-4-yl]thiophene-2-carboxamide (CID 49448351) is 5-methyl-N-[1-[1-(3-nitroanilino)-1-oxopropan-2-yl]piperidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[1-[1-(3-nitroanilino)-1-oxopropan-2-yl]piperidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-[1-[1-(3-nitroanilino)-1-oxopropan-2-yl]piperidin-4-yl]thiophene-2-carboxamide is Cc1ccc(C(=O)NC2CCN(C(C)C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)s1.
What is the InChIKey of 5-methyl-N-[1-[1-(3-nitroanilino)-1-oxopropan-2-yl]piperidin-4-yl]thiophene-2-carboxamide?
The InChIKey is FHIFPEUDHZYLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-13-6-7-18(29-13)20(26)21-15-8-10-23(11-9-15)14(2)19(25)22-16-4-3-5-17(12-16)24(27)28/h3-7,12,14-15H,8-11H2,1-2H3,(H,21,26)(H,22,25).
What are the key properties of 5-methyl-N-[1-[1-(3-nitroanilino)-1-oxopropan-2-yl]piperidin-4-yl]thiophene-2-carboxamide?
5-methyl-N-[1-[1-(3-nitroanilino)-1-oxopropan-2-yl]piperidin-4-yl]thiophene-2-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[1-[1-(3-nitroanilino)-1-oxopropan-2-yl]piperidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 49448351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).