2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C16H27N5O5S — CID 30864430

IUPAC2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCn1c(C2CCN(S(C)(=O)=O)CC2)nn(CC(=O)NC[C@@H]2CCCO2)c1=O
InChIInChI=1S/C16H27N5O5S/c1-19-15(12-5-7-20(8-6-12)27(2,24)25)18-21(16(19)23)11-14(22)17-10-13-4-3-9-26-13/h12-13H,3-11H2,1-2H3,(H,17,22)/t13-/m0/s1
InChIKeyFTJKOOPEZCIYJR-ZDUSSCGKSA-N
MW401.49 g/mol
LogP-0.98
Rot. Bonds6

About 2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 30864430) has the molecular formula C16H27N5O5S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID30864430
Molecular FormulaC16H27N5O5S
Molecular Weight401.49 g/mol
Exact Mass401.17
IUPAC Name2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCn1c(C2CCN(S(C)(=O)=O)CC2)nn(CC(=O)NC[C@@H]2CCCO2)c1=O
InChIInChI=1S/C16H27N5O5S/c1-19-15(12-5-7-20(8-6-12)27(2,24)25)18-21(16(19)23)11-14(22)17-10-13-4-3-9-26-13/h12-13H,3-11H2,1-2H3,(H,17,22)/t13-/m0/s1
InChIKeyFTJKOOPEZCIYJR-ZDUSSCGKSA-N
XLogP-0.98
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 30864430) is 2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is Cn1c(C2CCN(S(C)(=O)=O)CC2)nn(CC(=O)NC[C@@H]2CCCO2)c1=O.
What is the InChIKey of 2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is FTJKOOPEZCIYJR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H27N5O5S/c1-19-15(12-5-7-20(8-6-12)27(2,24)25)18-21(16(19)23)11-14(22)17-10-13-4-3-9-26-13/h12-13H,3-11H2,1-2H3,(H,17,22)/t13-/m0/s1.
What are the key properties of 2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 401.49 g/mol, XLogP of -0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 30864430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).