1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone

C17H29N5O2S — CID 70707528

IUPAC1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(c2nnc(CN3CCC(O)CC3)n2C)C1
InChIInChI=1S/C17H29N5O2S/c1-20-15(11-21-8-5-14(23)6-9-21)18-19-17(20)13-4-3-7-22(10-13)16(24)12-25-2/h13-14,23H,3-12H2,1-2H3
InChIKeyPWMGYRMEROBKAW-UHFFFAOYSA-N
MW367.52 g/mol
LogP0.84
Rot. Bonds5

About 1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone

1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 70707528) has the molecular formula C17H29N5O2S and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID70707528
Molecular FormulaC17H29N5O2S
Molecular Weight367.52 g/mol
Exact Mass367.20
IUPAC Name1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(c2nnc(CN3CCC(O)CC3)n2C)C1
InChIInChI=1S/C17H29N5O2S/c1-20-15(11-21-8-5-14(23)6-9-21)18-19-17(20)13-4-3-7-22(10-13)16(24)12-25-2/h13-14,23H,3-12H2,1-2H3
InChIKeyPWMGYRMEROBKAW-UHFFFAOYSA-N
XLogP0.84
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone (CID 70707528) is 1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCCC(c2nnc(CN3CCC(O)CC3)n2C)C1.
What is the InChIKey of 1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is PWMGYRMEROBKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2S/c1-20-15(11-21-8-5-14(23)6-9-21)18-19-17(20)13-4-3-7-22(10-13)16(24)12-25-2/h13-14,23H,3-12H2,1-2H3.
What are the key properties of 1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 367.52 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 70707528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).