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

C26H35N5O2S — CID 26338987

IUPAC4-[2-[[4-benzyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
SMILESCc1ccc(CN2CCC(c3nnc(SCCN4CCOCC4)n3Cc3ccccc3)CC2)o1
InChIInChI=1S/C26H35N5O2S/c1-21-7-8-24(33-21)20-30-11-9-23(10-12-30)25-27-28-26(31(25)19-22-5-3-2-4-6-22)34-18-15-29-13-16-32-17-14-29/h2-8,23H,9-20H2,1H3
InChIKeyZYJPGKFHESMDET-UHFFFAOYSA-N
MW481.67 g/mol
LogP4.03
Rot. Bonds9

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

4-[2-[[4-benzyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine (PubChem CID 26338987) has the molecular formula C26H35N5O2S and a molecular weight of 481.67 g/mol. Its IUPAC name is 4-[2-[[4-benzyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[[4-benzyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
PubChem CID26338987
Molecular FormulaC26H35N5O2S
Molecular Weight481.67 g/mol
Exact Mass481.25
IUPAC Name4-[2-[[4-benzyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
SMILESCc1ccc(CN2CCC(c3nnc(SCCN4CCOCC4)n3Cc3ccccc3)CC2)o1
InChIInChI=1S/C26H35N5O2S/c1-21-7-8-24(33-21)20-30-11-9-23(10-12-30)25-27-28-26(31(25)19-22-5-3-2-4-6-22)34-18-15-29-13-16-32-17-14-29/h2-8,23H,9-20H2,1H3
InChIKeyZYJPGKFHESMDET-UHFFFAOYSA-N
XLogP4.03
TPSA59.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.67
LogP ≤ 54.03
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-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The IUPAC name of 4-[2-[[4-benzyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine (CID 26338987) is 4-[2-[[4-benzyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[[4-benzyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The canonical SMILES for 4-[2-[[4-benzyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine is Cc1ccc(CN2CCC(c3nnc(SCCN4CCOCC4)n3Cc3ccccc3)CC2)o1.
What is the InChIKey of 4-[2-[[4-benzyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The InChIKey is ZYJPGKFHESMDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2S/c1-21-7-8-24(33-21)20-30-11-9-23(10-12-30)25-27-28-26(31(25)19-22-5-3-2-4-6-22)34-18-15-29-13-16-32-17-14-29/h2-8,23H,9-20H2,1H3.
What are the key properties of 4-[2-[[4-benzyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
4-[2-[[4-benzyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine has a molecular weight of 481.67 g/mol, XLogP of 4.03, 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-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine is sourced from PubChem (CID 26338987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).