(2S)-3-cyclohexyl-2-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol

C19H32N4OS — CID 72921817

IUPAC(2S)-3-cyclohexyl-2-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol
SMILESCSc1nccc(N2CCC(N[C@H](CO)CC3CCCCC3)CC2)n1
InChIInChI=1S/C19H32N4OS/c1-25-19-20-10-7-18(22-19)23-11-8-16(9-12-23)21-17(14-24)13-15-5-3-2-4-6-15/h7,10,15-17,21,24H,2-6,8-9,11-14H2,1H3/t17-/m0/s1
InChIKeyCNIAEDNOZGJRJG-KRWDZBQOSA-N
MW364.56 g/mol
LogP3.09
Rot. Bonds7

About (2S)-3-cyclohexyl-2-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol

(2S)-3-cyclohexyl-2-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol (PubChem CID 72921817) has the molecular formula C19H32N4OS and a molecular weight of 364.56 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol
PubChem CID72921817
Molecular FormulaC19H32N4OS
Molecular Weight364.56 g/mol
Exact Mass364.23
IUPAC Name(2S)-3-cyclohexyl-2-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol
SMILESCSc1nccc(N2CCC(N[C@H](CO)CC3CCCCC3)CC2)n1
InChIInChI=1S/C19H32N4OS/c1-25-19-20-10-7-18(22-19)23-11-8-16(9-12-23)21-17(14-24)13-15-5-3-2-4-6-15/h7,10,15-17,21,24H,2-6,8-9,11-14H2,1H3/t17-/m0/s1
InChIKeyCNIAEDNOZGJRJG-KRWDZBQOSA-N
XLogP3.09
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol?
The IUPAC name of (2S)-3-cyclohexyl-2-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol (CID 72921817) is (2S)-3-cyclohexyl-2-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol?
The canonical SMILES for (2S)-3-cyclohexyl-2-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol is CSc1nccc(N2CCC(N[C@H](CO)CC3CCCCC3)CC2)n1.
What is the InChIKey of (2S)-3-cyclohexyl-2-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol?
The InChIKey is CNIAEDNOZGJRJG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H32N4OS/c1-25-19-20-10-7-18(22-19)23-11-8-16(9-12-23)21-17(14-24)13-15-5-3-2-4-6-15/h7,10,15-17,21,24H,2-6,8-9,11-14H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol?
(2S)-3-cyclohexyl-2-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol has a molecular weight of 364.56 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 72921817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).