1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone

C18H29N3O2S — CID 70722838

IUPAC1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)cs1
InChIInChI=1S/C18H29N3O2S/c1-14(23)18-7-15(13-24-18)8-21-10-16(17(11-21)12-22)9-20-5-3-19(2)4-6-20/h7,13,16-17,22H,3-6,8-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyMRDIMYMLYBLOKB-IAGOWNOFSA-N
MW351.52 g/mol
LogP1.24
Rot. Bonds6

About 1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone

1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 70722838) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone
PubChem CID70722838
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)cs1
InChIInChI=1S/C18H29N3O2S/c1-14(23)18-7-15(13-24-18)8-21-10-16(17(11-21)12-22)9-20-5-3-19(2)4-6-20/h7,13,16-17,22H,3-6,8-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyMRDIMYMLYBLOKB-IAGOWNOFSA-N
XLogP1.24
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 70716708
1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone
CID 97128212
N-[(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
CID 70746062
4-[(5-acetylthiophen-3-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 77082456
N-[(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70742263
1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone
CID 96580216
1-[4-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone
CID 74231419
1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 74231000
[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol
CID 70726968
[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 70788915
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 72875544
1-[4-[[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 72868869

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone (CID 70722838) is 1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)cs1.
What is the InChIKey of 1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone?
The InChIKey is MRDIMYMLYBLOKB-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-14(23)18-7-15(13-24-18)8-21-10-16(17(11-21)12-22)9-20-5-3-19(2)4-6-20/h7,13,16-17,22H,3-6,8-12H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone?
1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 351.52 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 70722838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).