1-(4-methylpiperidin-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C21H29N5O2S — CID 2960451

IUPAC1-(4-methylpiperidin-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC1CCN(C(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)CC1
InChIInChI=1S/C21H29N5O2S/c1-17-7-9-25(10-8-17)20(27)16-29-21-23-22-19(15-24-11-13-28-14-12-24)26(21)18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3
InChIKeyMYZFNWIQXBRFCG-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.45
Rot. Bonds6

About 1-(4-methylpiperidin-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-methylpiperidin-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2960451) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2960451
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name1-(4-methylpiperidin-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC1CCN(C(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)CC1
InChIInChI=1S/C21H29N5O2S/c1-17-7-9-25(10-8-17)20(27)16-29-21-23-22-19(15-24-11-13-28-14-12-24)26(21)18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3
InChIKeyMYZFNWIQXBRFCG-UHFFFAOYSA-N
XLogP2.45
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2960451) is 1-(4-methylpiperidin-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC1CCN(C(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is MYZFNWIQXBRFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-17-7-9-25(10-8-17)20(27)16-29-21-23-22-19(15-24-11-13-28-14-12-24)26(21)18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-methylpiperidin-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 415.56 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2960451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).