2-hydroxy-4-methylsulfanyl-1-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]butan-1-one

C16H27N3O2S — CID 72936255

IUPAC2-hydroxy-4-methylsulfanyl-1-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]butan-1-one
SMILESCSCCC(O)C(=O)N1CCC(c2nccn2C(C)C)CC1
InChIInChI=1S/C16H27N3O2S/c1-12(2)19-10-7-17-15(19)13-4-8-18(9-5-13)16(21)14(20)6-11-22-3/h7,10,12-14,20H,4-6,8-9,11H2,1-3H3
InChIKeyHXIJJAHEZFCFHC-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.28
Rot. Bonds6

About 2-hydroxy-4-methylsulfanyl-1-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]butan-1-one

2-hydroxy-4-methylsulfanyl-1-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]butan-1-one (PubChem CID 72936255) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 2-hydroxy-4-methylsulfanyl-1-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-hydroxy-4-methylsulfanyl-1-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]butan-1-one
PubChem CID72936255
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name2-hydroxy-4-methylsulfanyl-1-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]butan-1-one
SMILESCSCCC(O)C(=O)N1CCC(c2nccn2C(C)C)CC1
InChIInChI=1S/C16H27N3O2S/c1-12(2)19-10-7-17-15(19)13-4-8-18(9-5-13)16(21)14(20)6-11-22-3/h7,10,12-14,20H,4-6,8-9,11H2,1-3H3
InChIKeyHXIJJAHEZFCFHC-UHFFFAOYSA-N
XLogP2.28
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methylsulfanyl-1-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 2-hydroxy-4-methylsulfanyl-1-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]butan-1-one (CID 72936255) is 2-hydroxy-4-methylsulfanyl-1-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-hydroxy-4-methylsulfanyl-1-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-hydroxy-4-methylsulfanyl-1-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]butan-1-one is CSCCC(O)C(=O)N1CCC(c2nccn2C(C)C)CC1.
What is the InChIKey of 2-hydroxy-4-methylsulfanyl-1-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]butan-1-one?
The InChIKey is HXIJJAHEZFCFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-12(2)19-10-7-17-15(19)13-4-8-18(9-5-13)16(21)14(20)6-11-22-3/h7,10,12-14,20H,4-6,8-9,11H2,1-3H3.
What are the key properties of 2-hydroxy-4-methylsulfanyl-1-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]butan-1-one?
2-hydroxy-4-methylsulfanyl-1-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]butan-1-one has a molecular weight of 325.48 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methylsulfanyl-1-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 72936255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).