4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one

C26H28N4O3S — CID 41440941

IUPAC4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3nnc(CN4CCCCC4)n3Cc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C26H28N4O3S/c1-32-21-10-11-22-20(14-25(31)33-23(22)15-21)18-34-26-28-27-24(17-29-12-6-3-7-13-29)30(26)16-19-8-4-2-5-9-19/h2,4-5,8-11,14-15H,3,6-7,12-13,16-18H2,1H3
InChIKeyZEPBUALULAUEJV-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.72
Rot. Bonds8

About 4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one

4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one (PubChem CID 41440941) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
PubChem CID41440941
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3nnc(CN4CCCCC4)n3Cc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C26H28N4O3S/c1-32-21-10-11-22-20(14-25(31)33-23(22)15-21)18-34-26-28-27-24(17-29-12-6-3-7-13-29)30(26)16-19-8-4-2-5-9-19/h2,4-5,8-11,14-15H,3,6-7,12-13,16-18H2,1H3
InChIKeyZEPBUALULAUEJV-UHFFFAOYSA-N
XLogP4.72
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one (CID 41440941) is 4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one is COc1ccc2c(CSc3nnc(CN4CCCCC4)n3Cc3ccccc3)cc(=O)oc2c1.
What is the InChIKey of 4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The InChIKey is ZEPBUALULAUEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-32-21-10-11-22-20(14-25(31)33-23(22)15-21)18-34-26-28-27-24(17-29-12-6-3-7-13-29)30(26)16-19-8-4-2-5-9-19/h2,4-5,8-11,14-15H,3,6-7,12-13,16-18H2,1H3.
What are the key properties of 4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one has a molecular weight of 476.60 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one is sourced from PubChem (CID 41440941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).