[1-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]piperidin-4-yl]methanol

C17H28N4OS — CID 45192864

IUPAC[1-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]piperidin-4-yl]methanol
SMILESCSc1ncc(CN2CCCC(N3CCC(CO)CC3)C2)cn1
InChIInChI=1S/C17H28N4OS/c1-23-17-18-9-15(10-19-17)11-20-6-2-3-16(12-20)21-7-4-14(13-22)5-8-21/h9-10,14,16,22H,2-8,11-13H2,1H3
InChIKeyPJFSCJMOBYPRAR-UHFFFAOYSA-N
MW336.51 g/mol
LogP1.87
Rot. Bonds5

About [1-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]piperidin-4-yl]methanol

[1-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]piperidin-4-yl]methanol (PubChem CID 45192864) has the molecular formula C17H28N4OS and a molecular weight of 336.51 g/mol. Its IUPAC name is [1-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]piperidin-4-yl]methanol
PubChem CID45192864
Molecular FormulaC17H28N4OS
Molecular Weight336.51 g/mol
Exact Mass336.20
IUPAC Name[1-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]piperidin-4-yl]methanol
SMILESCSc1ncc(CN2CCCC(N3CCC(CO)CC3)C2)cn1
InChIInChI=1S/C17H28N4OS/c1-23-17-18-9-15(10-19-17)11-20-6-2-3-16(12-20)21-7-4-14(13-22)5-8-21/h9-10,14,16,22H,2-8,11-13H2,1H3
InChIKeyPJFSCJMOBYPRAR-UHFFFAOYSA-N
XLogP1.87
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]piperidin-4-yl]methanol?
The IUPAC name of [1-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]piperidin-4-yl]methanol (CID 45192864) is [1-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]piperidin-4-yl]methanol is CSc1ncc(CN2CCCC(N3CCC(CO)CC3)C2)cn1.
What is the InChIKey of [1-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]piperidin-4-yl]methanol?
The InChIKey is PJFSCJMOBYPRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-23-17-18-9-15(10-19-17)11-20-6-2-3-16(12-20)21-7-4-14(13-22)5-8-21/h9-10,14,16,22H,2-8,11-13H2,1H3.
What are the key properties of [1-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]piperidin-4-yl]methanol?
[1-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]piperidin-4-yl]methanol has a molecular weight of 336.51 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 45192864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).