4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide

C24H27N2O2S+ — CID 2361739

IUPAC4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(Oc2ccccc2)cc1)[C@@H](c1cccs1)[NH+]1CCCC1
InChIInChI=1S/C24H26N2O2S/c1-18(23(22-10-7-17-29-22)26-15-5-6-16-26)25-24(27)19-11-13-21(14-12-19)28-20-8-3-2-4-9-20/h2-4,7-14,17-18,23H,5-6,15-16H2,1H3,(H,25,27)/p+1/t18-,23+/m1/s1
InChIKeyFDXSPUBLHJZPBW-JPYJTQIMSA-O
MW407.56 g/mol
LogP4.08
Rot. Bonds7

About 4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide

4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide (PubChem CID 2361739) has the molecular formula C24H27N2O2S+ and a molecular weight of 407.56 g/mol. Its IUPAC name is 4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
PubChem CID2361739
Molecular FormulaC24H27N2O2S+
Molecular Weight407.56 g/mol
Exact Mass407.18
IUPAC Name4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(Oc2ccccc2)cc1)[C@@H](c1cccs1)[NH+]1CCCC1
InChIInChI=1S/C24H26N2O2S/c1-18(23(22-10-7-17-29-22)26-15-5-6-16-26)25-24(27)19-11-13-21(14-12-19)28-20-8-3-2-4-9-20/h2-4,7-14,17-18,23H,5-6,15-16H2,1H3,(H,25,27)/p+1/t18-,23+/m1/s1
InChIKeyFDXSPUBLHJZPBW-JPYJTQIMSA-O
XLogP4.08
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide with MolForge

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Related Compounds

N-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110705
4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110604
2-nitro-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2342897
2-nitro-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2342901
phenyl N-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate
CID 7110779
1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea
CID 2330900
1-cyclohexyl-3-[(1R,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea
CID 2330906
2-(2,5-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]acetamide
CID 7440460
1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2328180
N-[(1S)-1-thiophen-2-ylethyl]benzamide
CID 768439
N-(1-amino-1-oxopropan-2-yl)-4-phenoxybenzamide
CID 141018684
1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea
CID 7086763

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide?
The IUPAC name of 4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide (CID 2361739) is 4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide.
What is the SMILES notation for 4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide?
The canonical SMILES for 4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide is C[C@@H](NC(=O)c1ccc(Oc2ccccc2)cc1)[C@@H](c1cccs1)[NH+]1CCCC1.
What is the InChIKey of 4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide?
The InChIKey is FDXSPUBLHJZPBW-JPYJTQIMSA-O. The full InChI is InChI=1S/C24H26N2O2S/c1-18(23(22-10-7-17-29-22)26-15-5-6-16-26)25-24(27)19-11-13-21(14-12-19)28-20-8-3-2-4-9-20/h2-4,7-14,17-18,23H,5-6,15-16H2,1H3,(H,25,27)/p+1/t18-,23+/m1/s1.
What are the key properties of 4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide?
4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide has a molecular weight of 407.56 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide is sourced from PubChem (CID 2361739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).