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

C16H27N5O2S — CID 70712027

IUPAC1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC(c2nnc(CN3CCOCC3)n2C)CC1
InChIInChI=1S/C16H27N5O2S/c1-19-14(11-20-7-9-23-10-8-20)17-18-16(19)13-3-5-21(6-4-13)15(22)12-24-2/h13H,3-12H2,1-2H3
InChIKeyFOXDIXNZPWGTCT-UHFFFAOYSA-N
MW353.49 g/mol
LogP0.72
Rot. Bonds5

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

1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 70712027) has the molecular formula C16H27N5O2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID70712027
Molecular FormulaC16H27N5O2S
Molecular Weight353.49 g/mol
Exact Mass353.19
IUPAC Name1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC(c2nnc(CN3CCOCC3)n2C)CC1
InChIInChI=1S/C16H27N5O2S/c1-19-14(11-20-7-9-23-10-8-20)17-18-16(19)13-3-5-21(6-4-13)15(22)12-24-2/h13H,3-12H2,1-2H3
InChIKeyFOXDIXNZPWGTCT-UHFFFAOYSA-N
XLogP0.72
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone (CID 70712027) is 1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCC(c2nnc(CN3CCOCC3)n2C)CC1.
What is the InChIKey of 1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is FOXDIXNZPWGTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S/c1-19-14(11-20-7-9-23-10-8-20)17-18-16(19)13-3-5-21(6-4-13)15(22)12-24-2/h13H,3-12H2,1-2H3.
What are the key properties of 1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 353.49 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 70712027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).