(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol

C22H25N3O2S — CID 134700571

IUPAC(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
SMILESOC[C@@]1(Cc2ccccc2)CN(Cc2cnc(-c3cccs3)nc2)CC[C@@H]1O
InChIInChI=1S/C22H25N3O2S/c26-16-22(11-17-5-2-1-3-6-17)15-25(9-8-20(22)27)14-18-12-23-21(24-13-18)19-7-4-10-28-19/h1-7,10,12-13,20,26-27H,8-9,11,14-16H2/t20-,22+/m0/s1
InChIKeyDBDWBMYXICFTPN-RBBKRZOGSA-N
MW395.53 g/mol
LogP2.99
Rot. Bonds6

About (3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol

(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol (PubChem CID 134700571) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
PubChem CID134700571
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
SMILESOC[C@@]1(Cc2ccccc2)CN(Cc2cnc(-c3cccs3)nc2)CC[C@@H]1O
InChIInChI=1S/C22H25N3O2S/c26-16-22(11-17-5-2-1-3-6-17)15-25(9-8-20(22)27)14-18-12-23-21(24-13-18)19-7-4-10-28-19/h1-7,10,12-13,20,26-27H,8-9,11,14-16H2/t20-,22+/m0/s1
InChIKeyDBDWBMYXICFTPN-RBBKRZOGSA-N
XLogP2.99
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol with MolForge

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Related Compounds

(3R,4S)-1-(1-benzothiophen-3-ylmethyl)-3-benzyl-3-(hydroxymethyl)piperidin-4-ol
CID 134696635
2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 131927956
(3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol
CID 134702520
(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
CID 134714638
2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane
CID 166316518
(3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70728579
(3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
CID 72888147
(3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol
CID 155497301
(2S)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]morpholine-2-carboxylic acid
CID 95894538
4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide
CID 77096663
3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 77082111
(3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol
CID 134695436

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol?
The IUPAC name of (3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol (CID 134700571) is (3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol.
What is the SMILES notation for (3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol?
The canonical SMILES for (3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol is OC[C@@]1(Cc2ccccc2)CN(Cc2cnc(-c3cccs3)nc2)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol?
The InChIKey is DBDWBMYXICFTPN-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H25N3O2S/c26-16-22(11-17-5-2-1-3-6-17)15-25(9-8-20(22)27)14-18-12-23-21(24-13-18)19-7-4-10-28-19/h1-7,10,12-13,20,26-27H,8-9,11,14-16H2/t20-,22+/m0/s1.
What are the key properties of (3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol?
(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol has a molecular weight of 395.53 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol is sourced from PubChem (CID 134700571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).