(3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

C23H33N5OS — CID 29023638

IUPAC(3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
SMILESCSc1ncc(CN2CC[C@@H](N3CCN(CCc4ccccc4)CC3)[C@H](O)C2)cn1
InChIInChI=1S/C23H33N5OS/c1-30-23-24-15-20(16-25-23)17-27-10-8-21(22(29)18-27)28-13-11-26(12-14-28)9-7-19-5-3-2-4-6-19/h2-6,15-16,21-22,29H,7-14,17-18H2,1H3/t21-,22-/m1/s1
InChIKeyBSYOEFYJDIJEAD-FGZHOGPDSA-N
MW427.62 g/mol
LogP1.99
Rot. Bonds7

About (3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

(3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol (PubChem CID 29023638) has the molecular formula C23H33N5OS and a molecular weight of 427.62 g/mol. Its IUPAC name is (3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
PubChem CID29023638
Molecular FormulaC23H33N5OS
Molecular Weight427.62 g/mol
Exact Mass427.24
IUPAC Name(3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
SMILESCSc1ncc(CN2CC[C@@H](N3CCN(CCc4ccccc4)CC3)[C@H](O)C2)cn1
InChIInChI=1S/C23H33N5OS/c1-30-23-24-15-20(16-25-23)17-27-10-8-21(22(29)18-27)28-13-11-26(12-14-28)9-7-19-5-3-2-4-6-19/h2-6,15-16,21-22,29H,7-14,17-18H2,1H3/t21-,22-/m1/s1
InChIKeyBSYOEFYJDIJEAD-FGZHOGPDSA-N
XLogP1.99
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol with MolForge

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Related Compounds

(3R,4R)-1-(furan-3-ylmethyl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
CID 29085357
2-[4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl]ethanol
CID 45248351
(3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
CID 45232296
(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
1-benzyl-4-piperidin-1-ylpiperidin-3-ol
CID 67311835
(3S,4S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-ol
CID 133122430
(3R,4R)-1-benzyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 156503157
N-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]acetamide
CID 99956372
(3S,4S)-4-[4-(2-phenylethyl)piperazin-1-yl]-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
CID 133134867
(3R,4R)-1-(2-phenylethyl)-4-piperidin-1-ylpyrrolidin-3-ol
CID 133118132
(3R,4R)-4-(azepan-1-yl)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-ol
CID 28956428
[(3S,4S)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 133119092

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol?
The IUPAC name of (3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol (CID 29023638) is (3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol is CSc1ncc(CN2CC[C@@H](N3CCN(CCc4ccccc4)CC3)[C@H](O)C2)cn1.
What is the InChIKey of (3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol?
The InChIKey is BSYOEFYJDIJEAD-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H33N5OS/c1-30-23-24-15-20(16-25-23)17-27-10-8-21(22(29)18-27)28-13-11-26(12-14-28)9-7-19-5-3-2-4-6-19/h2-6,15-16,21-22,29H,7-14,17-18H2,1H3/t21-,22-/m1/s1.
What are the key properties of (3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol?
(3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol has a molecular weight of 427.62 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol is sourced from PubChem (CID 29023638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).