N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-nitrobenzamide

C24H23N3O4S — CID 16960108

IUPACN-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-nitrobenzamide
SMILESCc1c(-c2ccccc2)sc(NC(=O)c2ccccc2[N+](=O)[O-])c1C(=O)N1CCCCC1
InChIInChI=1S/C24H23N3O4S/c1-16-20(24(29)26-14-8-3-9-15-26)23(32-21(16)17-10-4-2-5-11-17)25-22(28)18-12-6-7-13-19(18)27(30)31/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,25,28)
InChIKeyVRMMJGRNABCONL-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.51
Rot. Bonds5

About N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-nitrobenzamide

N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-nitrobenzamide (PubChem CID 16960108) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-nitrobenzamide
PubChem CID16960108
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC NameN-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-nitrobenzamide
SMILESCc1c(-c2ccccc2)sc(NC(=O)c2ccccc2[N+](=O)[O-])c1C(=O)N1CCCCC1
InChIInChI=1S/C24H23N3O4S/c1-16-20(24(29)26-14-8-3-9-15-26)23(32-21(16)17-10-4-2-5-11-17)25-22(28)18-12-6-7-13-19(18)27(30)31/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,25,28)
InChIKeyVRMMJGRNABCONL-UHFFFAOYSA-N
XLogP5.51
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 55876030
2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-4-nitrobenzamide
CID 26071848
4-ethyl-5-methyl-2-[(2-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 868760
N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 55447838
N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 55756308
(2E,4E)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]hexa-2,4-dienamide
CID 18282194
N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 33170746
3-ethyl-5-methyl-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-1,2-oxazole-4-carboxamide
CID 16559104
4-(difluoromethylsulfanyl)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]benzamide
CID 24617829
2-nitro-N-piperidin-1-ylbenzamide
CID 17163930
azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936404
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17199291

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-nitrobenzamide?
The IUPAC name of N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-nitrobenzamide (CID 16960108) is N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-nitrobenzamide?
The canonical SMILES for N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-nitrobenzamide is Cc1c(-c2ccccc2)sc(NC(=O)c2ccccc2[N+](=O)[O-])c1C(=O)N1CCCCC1.
What is the InChIKey of N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-nitrobenzamide?
The InChIKey is VRMMJGRNABCONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-16-20(24(29)26-14-8-3-9-15-26)23(32-21(16)17-10-4-2-5-11-17)25-22(28)18-12-6-7-13-19(18)27(30)31/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,25,28).
What are the key properties of N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-nitrobenzamide?
N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-nitrobenzamide has a molecular weight of 449.53 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 16960108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).