2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone

C16H27N5O2S — CID 70778024

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
SMILESCCc1nc(SCC(=O)N2CCC(CN3CCOCC3)CC2)n[nH]1
InChIInChI=1S/C16H27N5O2S/c1-2-14-17-16(19-18-14)24-12-15(22)21-5-3-13(4-6-21)11-20-7-9-23-10-8-20/h13H,2-12H2,1H3,(H,17,18,19)
InChIKeyBDVAACBTHMEKHE-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.03
Rot. Bonds6

About 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 70778024) has the molecular formula C16H27N5O2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
PubChem CID70778024
Molecular FormulaC16H27N5O2S
Molecular Weight353.49 g/mol
Exact Mass353.19
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
SMILESCCc1nc(SCC(=O)N2CCC(CN3CCOCC3)CC2)n[nH]1
InChIInChI=1S/C16H27N5O2S/c1-2-14-17-16(19-18-14)24-12-15(22)21-5-3-13(4-6-21)11-20-7-9-23-10-8-20/h13H,2-12H2,1H3,(H,17,18,19)
InChIKeyBDVAACBTHMEKHE-UHFFFAOYSA-N
XLogP1.03
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 70706806
1-(azepan-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 51318016
1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 60773954
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethanone
CID 124753532
3-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 110284682
1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 95729072
1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 95729071
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 24651946
4-methoxy-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 87018945
3-chloro-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 54876000
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 24651929
1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 133115602

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone (CID 70778024) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone is CCc1nc(SCC(=O)N2CCC(CN3CCOCC3)CC2)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is BDVAACBTHMEKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S/c1-2-14-17-16(19-18-14)24-12-15(22)21-5-3-13(4-6-21)11-20-7-9-23-10-8-20/h13H,2-12H2,1H3,(H,17,18,19).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 353.49 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 70778024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).