4-nitro-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)benzamide

C18H21N3O3S — CID 5066476

IUPAC4-nitro-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)benzamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(c1cccs1)N1CCCC1
InChIInChI=1S/C18H21N3O3S/c1-13(17(16-5-4-12-25-16)20-10-2-3-11-20)19-18(22)14-6-8-15(9-7-14)21(23)24/h4-9,12-13,17H,2-3,10-11H2,1H3,(H,19,22)
InChIKeyNGNWVTFSIVBMEL-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.61
Rot. Bonds6

About 4-nitro-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)benzamide

4-nitro-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)benzamide (PubChem CID 5066476) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-nitro-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)benzamide
PubChem CID5066476
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name4-nitro-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)benzamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(c1cccs1)N1CCCC1
InChIInChI=1S/C18H21N3O3S/c1-13(17(16-5-4-12-25-16)20-10-2-3-11-20)19-18(22)14-6-8-15(9-7-14)21(23)24/h4-9,12-13,17H,2-3,10-11H2,1H3,(H,19,22)
InChIKeyNGNWVTFSIVBMEL-UHFFFAOYSA-N
XLogP3.61
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.61
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

5-nitro-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)furan-2-carboxamide
CID 5202369
N-[(1R,2R)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]pyridine-4-carboxamide
CID 92665829
4-(dimethylamino)-N-[(1R,2R)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 92665833
4-chloro-N-[(1R,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110760
3-(diethylsulfamoyl)-N-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2330968
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
4-chloro-N-[1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 126851837
4-ethoxy-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110678
4-ethoxy-N-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110680
4-methoxy-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 41144088
3-(azepan-1-ylsulfonyl)-N-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 25360181
N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]pyridine-4-carboxamide
CID 6710461

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)benzamide?
The IUPAC name of 4-nitro-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)benzamide (CID 5066476) is 4-nitro-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)benzamide.
What is the SMILES notation for 4-nitro-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)benzamide?
The canonical SMILES for 4-nitro-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)benzamide is CC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(c1cccs1)N1CCCC1.
What is the InChIKey of 4-nitro-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)benzamide?
The InChIKey is NGNWVTFSIVBMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-13(17(16-5-4-12-25-16)20-10-2-3-11-20)19-18(22)14-6-8-15(9-7-14)21(23)24/h4-9,12-13,17H,2-3,10-11H2,1H3,(H,19,22).
What are the key properties of 4-nitro-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)benzamide?
4-nitro-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)benzamide has a molecular weight of 359.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)benzamide is sourced from PubChem (CID 5066476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).