3-methyl-1-[1-[5-(methylsulfanylmethyl)-2-pyridinyl]piperidin-4-yl]butan-1-ol

C17H28N2OS — CID 70748400

IUPAC3-methyl-1-[1-[5-(methylsulfanylmethyl)-2-pyridinyl]piperidin-4-yl]butan-1-ol
SMILESCSCc1ccc(N2CCC(C(O)CC(C)C)CC2)nc1
InChIInChI=1S/C17H28N2OS/c1-13(2)10-16(20)15-6-8-19(9-7-15)17-5-4-14(11-18-17)12-21-3/h4-5,11,13,15-16,20H,6-10,12H2,1-3H3
InChIKeyPDNWEISXOCHHTA-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.57
Rot. Bonds6

About 3-methyl-1-[1-[5-(methylsulfanylmethyl)-2-pyridinyl]piperidin-4-yl]butan-1-ol

3-methyl-1-[1-[5-(methylsulfanylmethyl)-2-pyridinyl]piperidin-4-yl]butan-1-ol (PubChem CID 70748400) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 3-methyl-1-[1-[5-(methylsulfanylmethyl)-2-pyridinyl]piperidin-4-yl]butan-1-ol.

Molecular Properties

Compound Name3-methyl-1-[1-[5-(methylsulfanylmethyl)-2-pyridinyl]piperidin-4-yl]butan-1-ol
PubChem CID70748400
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name3-methyl-1-[1-[5-(methylsulfanylmethyl)-2-pyridinyl]piperidin-4-yl]butan-1-ol
SMILESCSCc1ccc(N2CCC(C(O)CC(C)C)CC2)nc1
InChIInChI=1S/C17H28N2OS/c1-13(2)10-16(20)15-6-8-19(9-7-15)17-5-4-14(11-18-17)12-21-3/h4-5,11,13,15-16,20H,6-10,12H2,1-3H3
InChIKeyPDNWEISXOCHHTA-UHFFFAOYSA-N
XLogP3.57
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-[5-(methylsulfanylmethyl)-2-pyridinyl]piperidin-4-yl]butan-1-ol?
The IUPAC name of 3-methyl-1-[1-[5-(methylsulfanylmethyl)-2-pyridinyl]piperidin-4-yl]butan-1-ol (CID 70748400) is 3-methyl-1-[1-[5-(methylsulfanylmethyl)-2-pyridinyl]piperidin-4-yl]butan-1-ol.
What is the SMILES notation for 3-methyl-1-[1-[5-(methylsulfanylmethyl)-2-pyridinyl]piperidin-4-yl]butan-1-ol?
The canonical SMILES for 3-methyl-1-[1-[5-(methylsulfanylmethyl)-2-pyridinyl]piperidin-4-yl]butan-1-ol is CSCc1ccc(N2CCC(C(O)CC(C)C)CC2)nc1.
What is the InChIKey of 3-methyl-1-[1-[5-(methylsulfanylmethyl)-2-pyridinyl]piperidin-4-yl]butan-1-ol?
The InChIKey is PDNWEISXOCHHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-13(2)10-16(20)15-6-8-19(9-7-15)17-5-4-14(11-18-17)12-21-3/h4-5,11,13,15-16,20H,6-10,12H2,1-3H3.
What are the key properties of 3-methyl-1-[1-[5-(methylsulfanylmethyl)-2-pyridinyl]piperidin-4-yl]butan-1-ol?
3-methyl-1-[1-[5-(methylsulfanylmethyl)-2-pyridinyl]piperidin-4-yl]butan-1-ol has a molecular weight of 308.49 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-[5-(methylsulfanylmethyl)-2-pyridinyl]piperidin-4-yl]butan-1-ol is sourced from PubChem (CID 70748400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).