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

C25H33N5OS2 — CID 26275280

IUPAC4-[2-[[4-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
SMILESc1ccc(Cn2c(SCCN3CCOCC3)nnc2C2CCN(Cc3ccsc3)CC2)cc1
InChIInChI=1S/C25H33N5OS2/c1-2-4-21(5-3-1)19-30-24(23-6-9-29(10-7-23)18-22-8-16-32-20-22)26-27-25(30)33-17-13-28-11-14-31-15-12-28/h1-5,8,16,20,23H,6-7,9-15,17-19H2
InChIKeyFYJFJZSROWTEDU-UHFFFAOYSA-N
MW483.71 g/mol
LogP4.19
Rot. Bonds9

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

4-[2-[[4-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine (PubChem CID 26275280) has the molecular formula C25H33N5OS2 and a molecular weight of 483.71 g/mol. Its IUPAC name is 4-[2-[[4-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[[4-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
PubChem CID26275280
Molecular FormulaC25H33N5OS2
Molecular Weight483.71 g/mol
Exact Mass483.21
IUPAC Name4-[2-[[4-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
SMILESc1ccc(Cn2c(SCCN3CCOCC3)nnc2C2CCN(Cc3ccsc3)CC2)cc1
InChIInChI=1S/C25H33N5OS2/c1-2-4-21(5-3-1)19-30-24(23-6-9-29(10-7-23)18-22-8-16-32-20-22)26-27-25(30)33-17-13-28-11-14-31-15-12-28/h1-5,8,16,20,23H,6-7,9-15,17-19H2
InChIKeyFYJFJZSROWTEDU-UHFFFAOYSA-N
XLogP4.19
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.71
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The IUPAC name of 4-[2-[[4-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine (CID 26275280) is 4-[2-[[4-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[[4-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The canonical SMILES for 4-[2-[[4-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine is c1ccc(Cn2c(SCCN3CCOCC3)nnc2C2CCN(Cc3ccsc3)CC2)cc1.
What is the InChIKey of 4-[2-[[4-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The InChIKey is FYJFJZSROWTEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5OS2/c1-2-4-21(5-3-1)19-30-24(23-6-9-29(10-7-23)18-22-8-16-32-20-22)26-27-25(30)33-17-13-28-11-14-31-15-12-28/h1-5,8,16,20,23H,6-7,9-15,17-19H2.
What are the key properties of 4-[2-[[4-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
4-[2-[[4-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine has a molecular weight of 483.71 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine is sourced from PubChem (CID 26275280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).