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

C22H23N5O4S — CID 55876030

IUPACN-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESCc1c(-c2ccccc2)sc(NC(=O)Cn2ccc([N+](=O)[O-])n2)c1C(=O)N1CCCCC1
InChIInChI=1S/C22H23N5O4S/c1-15-19(22(29)25-11-6-3-7-12-25)21(32-20(15)16-8-4-2-5-9-16)23-18(28)14-26-13-10-17(24-26)27(30)31/h2,4-5,8-10,13H,3,6-7,11-12,14H2,1H3,(H,23,28)
InChIKeyFCELLYAFAGLNPG-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.09
Rot. Bonds6

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

N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 55876030) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID55876030
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC NameN-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESCc1c(-c2ccccc2)sc(NC(=O)Cn2ccc([N+](=O)[O-])n2)c1C(=O)N1CCCCC1
InChIInChI=1S/C22H23N5O4S/c1-15-19(22(29)25-11-6-3-7-12-25)21(32-20(15)16-8-4-2-5-9-16)23-18(28)14-26-13-10-17(24-26)27(30)31/h2,4-5,8-10,13H,3,6-7,11-12,14H2,1H3,(H,23,28)
InChIKeyFCELLYAFAGLNPG-UHFFFAOYSA-N
XLogP4.09
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.09
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

N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-nitrobenzamide
CID 16960108
N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 16600525
ethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2235627
N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]oxane-4-carboxamide
CID 30972009
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
N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521512
N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24600510
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]acetamide
CID 24600695
6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pyridine-2-carboxylic acid
CID 63643071
N-(2-iodophenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 47239868
2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-4-nitrobenzamide
CID 26071848
2-(2,6-dimethylphenoxy)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]acetamide
CID 26071737

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-(3-nitropyrazol-1-yl)acetamide (CID 55876030) is N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-(3-nitropyrazol-1-yl)acetamide is Cc1c(-c2ccccc2)sc(NC(=O)Cn2ccc([N+](=O)[O-])n2)c1C(=O)N1CCCCC1.
What is the InChIKey of N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is FCELLYAFAGLNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-15-19(22(29)25-11-6-3-7-12-25)21(32-20(15)16-8-4-2-5-9-16)23-18(28)14-26-13-10-17(24-26)27(30)31/h2,4-5,8-10,13H,3,6-7,11-12,14H2,1H3,(H,23,28).
What are the key properties of N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-(3-nitropyrazol-1-yl)acetamide?
N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 453.52 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 55876030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).