1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

C23H31N3O3S — CID 17417237

IUPAC1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CN2CCN(Cc3ccsc3)CC2)c1
InChIInChI=1S/C23H31N3O3S/c1-28-19-5-6-22(29-2)20(14-19)21-4-3-8-26(21)23(27)16-25-11-9-24(10-12-25)15-18-7-13-30-17-18/h5-7,13-14,17,21H,3-4,8-12,15-16H2,1-2H3
InChIKeyDIYNSWXNQLNVNW-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.25
Rot. Bonds7

About 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 17417237) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
PubChem CID17417237
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CN2CCN(Cc3ccsc3)CC2)c1
InChIInChI=1S/C23H31N3O3S/c1-28-19-5-6-22(29-2)20(14-19)21-4-3-8-26(21)23(27)16-25-11-9-24(10-12-25)15-18-7-13-30-17-18/h5-7,13-14,17,21H,3-4,8-12,15-16H2,1-2H3
InChIKeyDIYNSWXNQLNVNW-UHFFFAOYSA-N
XLogP3.25
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 55433882
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55410542
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 55389045
2-[4-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 30623100
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8754099
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 25377631
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 25377637
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 26817398
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 60503715
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 8793275
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 17488299

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (CID 17417237) is 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is COc1ccc(OC)c(C2CCCN2C(=O)CN2CCN(Cc3ccsc3)CC2)c1.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is DIYNSWXNQLNVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-28-19-5-6-22(29-2)20(14-19)21-4-3-8-26(21)23(27)16-25-11-9-24(10-12-25)15-18-7-13-30-17-18/h5-7,13-14,17,21H,3-4,8-12,15-16H2,1-2H3.
What are the key properties of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 429.59 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 17417237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).