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

C19H31N3O2S — CID 72914056

IUPAC1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCN1CCN(C[C@@H]2CN(C(=O)CCCc3cccs3)C[C@@H]2CO)CC1
InChIInChI=1S/C19H31N3O2S/c1-20-7-9-21(10-8-20)12-16-13-22(14-17(16)15-23)19(24)6-2-4-18-5-3-11-25-18/h3,5,11,16-17,23H,2,4,6-10,12-15H2,1H3/t16-,17-/m1/s1
InChIKeyUZWQHCPNQCCEKA-IAGOWNOFSA-N
MW365.54 g/mol
LogP1.39
Rot. Bonds7

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

1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 72914056) has the molecular formula C19H31N3O2S and a molecular weight of 365.54 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID72914056
Molecular FormulaC19H31N3O2S
Molecular Weight365.54 g/mol
Exact Mass365.21
IUPAC Name1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCN1CCN(C[C@@H]2CN(C(=O)CCCc3cccs3)C[C@@H]2CO)CC1
InChIInChI=1S/C19H31N3O2S/c1-20-7-9-21(10-8-20)12-16-13-22(14-17(16)15-23)19(24)6-2-4-18-5-3-11-25-18/h3,5,11,16-17,23H,2,4,6-10,12-15H2,1H3/t16-,17-/m1/s1
InChIKeyUZWQHCPNQCCEKA-IAGOWNOFSA-N
XLogP1.39
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Pyrrolidin-1-ylmethyl)-1-[4-(2-thienyl)butanoyl]piperidin-3-ol
CID 70726337
(3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[4-(2-thienyl)butanoyl]-4-piperidinol
CID 72879782
2-(3-Methoxypropyl)-8-[4-(2-thienyl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72930366
{(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[3-(2-thienyl)propanoyl]pyrrolidin-3-yl}methanol
CID 70749188
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one
CID 71857990
1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one
CID 164633239
1-[(3R,4R)-3-(4,4-Difluoropiperidin-1-YL)-4-hydroxypyrrolidin-1-YL]-3-(thiophen-2-YL)propan-1-one
CID 110108495
4-Thiophen-2-yl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one
CID 112329198
4-(5-Methylthiophen-2-yl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one
CID 112329283
1-{4-[4-(Hydroxymethyl)-1-[(thiophen-2-YL)methyl]pyrrolidin-3-YL]piperidin-1-YL}-2-methylpropan-1-one
CID 132339176
1-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 28078315
1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 28078317

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 72914056) is 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one is CN1CCN(C[C@@H]2CN(C(=O)CCCc3cccs3)C[C@@H]2CO)CC1.
What is the InChIKey of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is UZWQHCPNQCCEKA-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H31N3O2S/c1-20-7-9-21(10-8-20)12-16-13-22(14-17(16)15-23)19(24)6-2-4-18-5-3-11-25-18/h3,5,11,16-17,23H,2,4,6-10,12-15H2,1H3/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 365.54 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 72914056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).