[3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-morpholin-4-ylmethanone

C21H29N5O2S — CID 3231993

IUPAC[3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCCn1c(SCc2ccccc2)nnc1C1CCCN(C(=O)N2CCOCC2)C1
InChIInChI=1S/C21H29N5O2S/c1-2-26-19(22-23-20(26)29-16-17-7-4-3-5-8-17)18-9-6-10-25(15-18)21(27)24-11-13-28-14-12-24/h3-5,7-8,18H,2,6,9-16H2,1H3
InChIKeyVRWPRRUVMIJVEJ-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.22
Rot. Bonds5

About [3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-morpholin-4-ylmethanone

[3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 3231993) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is [3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID3231993
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name[3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCCn1c(SCc2ccccc2)nnc1C1CCCN(C(=O)N2CCOCC2)C1
InChIInChI=1S/C21H29N5O2S/c1-2-26-19(22-23-20(26)29-16-17-7-4-3-5-8-17)18-9-6-10-25(15-18)21(27)24-11-13-28-14-12-24/h3-5,7-8,18H,2,6,9-16H2,1H3
InChIKeyVRWPRRUVMIJVEJ-UHFFFAOYSA-N
XLogP3.22
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone
CID 3232021
2-[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]-1-morpholin-4-ylethanone
CID 7451112
[(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 97211159
[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone
CID 6489428
[(3S)-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone
CID 7451287
3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 17303220
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 78811885
2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17354226
4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 955330
1-[(3R)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethanone
CID 126440982
N-(1,3-benzodioxol-5-yl)-2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 6489376
(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium
CID 7226959

Frequently Asked Questions

What is the IUPAC name of [3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-morpholin-4-ylmethanone (CID 3231993) is [3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-morpholin-4-ylmethanone is CCn1c(SCc2ccccc2)nnc1C1CCCN(C(=O)N2CCOCC2)C1.
What is the InChIKey of [3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is VRWPRRUVMIJVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-2-26-19(22-23-20(26)29-16-17-7-4-3-5-8-17)18-9-6-10-25(15-18)21(27)24-11-13-28-14-12-24/h3-5,7-8,18H,2,6,9-16H2,1H3.
What are the key properties of [3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-morpholin-4-ylmethanone?
[3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 415.56 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 3231993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).