2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

C20H27N5O4S2 — CID 650773

IUPAC2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H27N5O4S2/c1-23-19(21-22-20(23)30-15-18(26)24-9-3-2-4-10-24)16-5-7-17(8-6-16)31(27,28)25-11-13-29-14-12-25/h5-8H,2-4,9-15H2,1H3
InChIKeyIPXAMLQDKOPQJT-UHFFFAOYSA-N
MW465.60 g/mol
LogP1.61
Rot. Bonds6

About 2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 650773) has the molecular formula C20H27N5O4S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID650773
Molecular FormulaC20H27N5O4S2
Molecular Weight465.60 g/mol
Exact Mass465.15
IUPAC Name2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H27N5O4S2/c1-23-19(21-22-20(23)30-15-18(26)24-9-3-2-4-10-24)16-5-7-17(8-6-16)31(27,28)25-11-13-29-14-12-25/h5-8H,2-4,9-15H2,1H3
InChIKeyIPXAMLQDKOPQJT-UHFFFAOYSA-N
XLogP1.61
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 650773) is 2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is Cn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is IPXAMLQDKOPQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S2/c1-23-19(21-22-20(23)30-15-18(26)24-9-3-2-4-10-24)16-5-7-17(8-6-16)31(27,28)25-11-13-29-14-12-25/h5-8H,2-4,9-15H2,1H3.
What are the key properties of 2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 465.60 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 650773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).