2-[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]-1-morpholin-4-ylethanone

C21H30N5O2S+ — CID 7451112

IUPAC2-[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]-1-morpholin-4-ylethanone
SMILESCn1c(SCc2ccccc2)nnc1[C@@H]1CCC[NH+](CC(=O)N2CCOCC2)C1
InChIInChI=1S/C21H29N5O2S/c1-24-20(22-23-21(24)29-16-17-6-3-2-4-7-17)18-8-5-9-25(14-18)15-19(27)26-10-12-28-13-11-26/h2-4,6-7,18H,5,8-16H2,1H3/p+1/t18-/m1/s1
InChIKeyHLTQBMFMPUTKRB-GOSISDBHSA-O
MW416.57 g/mol
LogP0.73
Rot. Bonds6

About 2-[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]-1-morpholin-4-ylethanone

2-[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]-1-morpholin-4-ylethanone (PubChem CID 7451112) has the molecular formula C21H30N5O2S+ and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]-1-morpholin-4-ylethanone
PubChem CID7451112
Molecular FormulaC21H30N5O2S+
Molecular Weight416.57 g/mol
Exact Mass416.21
IUPAC Name2-[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]-1-morpholin-4-ylethanone
SMILESCn1c(SCc2ccccc2)nnc1[C@@H]1CCC[NH+](CC(=O)N2CCOCC2)C1
InChIInChI=1S/C21H29N5O2S/c1-24-20(22-23-21(24)29-16-17-6-3-2-4-7-17)18-8-5-9-25(14-18)15-19(27)26-10-12-28-13-11-26/h2-4,6-7,18H,5,8-16H2,1H3/p+1/t18-/m1/s1
InChIKeyHLTQBMFMPUTKRB-GOSISDBHSA-O
XLogP0.73
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]-1-morpholin-4-ylethanone (CID 7451112) is 2-[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]-1-morpholin-4-ylethanone is Cn1c(SCc2ccccc2)nnc1[C@@H]1CCC[NH+](CC(=O)N2CCOCC2)C1.
What is the InChIKey of 2-[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is HLTQBMFMPUTKRB-GOSISDBHSA-O. The full InChI is InChI=1S/C21H29N5O2S/c1-24-20(22-23-21(24)29-16-17-6-3-2-4-7-17)18-8-5-9-25(14-18)15-19(27)26-10-12-28-13-11-26/h2-4,6-7,18H,5,8-16H2,1H3/p+1/t18-/m1/s1.
What are the key properties of 2-[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]-1-morpholin-4-ylethanone?
2-[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 416.57 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 7451112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).