4-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine

C20H29N5O2S — CID 39967379

IUPAC4-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
SMILESCOc1ccccc1-n1c(SCCN2CCOCC2)nnc1N1CCCCC1
InChIInChI=1S/C20H29N5O2S/c1-26-18-8-4-3-7-17(18)25-19(24-9-5-2-6-10-24)21-22-20(25)28-16-13-23-11-14-27-15-12-23/h3-4,7-8H,2,5-6,9-16H2,1H3
InChIKeyVICVARZJSSTHGA-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.69
Rot. Bonds7

About 4-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine

4-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine (PubChem CID 39967379) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 4-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
PubChem CID39967379
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name4-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
SMILESCOc1ccccc1-n1c(SCCN2CCOCC2)nnc1N1CCCCC1
InChIInChI=1S/C20H29N5O2S/c1-26-18-8-4-3-7-17(18)25-19(24-9-5-2-6-10-24)21-22-20(25)28-16-13-23-11-14-27-15-12-23/h3-4,7-8H,2,5-6,9-16H2,1H3
InChIKeyVICVARZJSSTHGA-UHFFFAOYSA-N
XLogP2.69
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The IUPAC name of 4-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine (CID 39967379) is 4-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The canonical SMILES for 4-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine is COc1ccccc1-n1c(SCCN2CCOCC2)nnc1N1CCCCC1.
What is the InChIKey of 4-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The InChIKey is VICVARZJSSTHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-26-18-8-4-3-7-17(18)25-19(24-9-5-2-6-10-24)21-22-20(25)28-16-13-23-11-14-27-15-12-23/h3-4,7-8H,2,5-6,9-16H2,1H3.
What are the key properties of 4-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
4-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine has a molecular weight of 403.55 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine is sourced from PubChem (CID 39967379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).