1-(2-benzofuran-1-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methylsulfanyl]piperidine

C24H29NO4S — CID 57028257

IUPAC1-(2-benzofuran-1-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methylsulfanyl]piperidine
SMILESCOc1ccc(CSC2CCN(Cc3occ4ccccc34)CC2)c(OC)c1OC
InChIInChI=1S/C24H29NO4S/c1-26-21-9-8-18(23(27-2)24(21)28-3)16-30-19-10-12-25(13-11-19)14-22-20-7-5-4-6-17(20)15-29-22/h4-9,15,19H,10-14,16H2,1-3H3
InChIKeyFMZGSCIDLUMHQM-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.36
Rot. Bonds8

About 1-(2-benzofuran-1-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methylsulfanyl]piperidine

1-(2-benzofuran-1-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methylsulfanyl]piperidine (PubChem CID 57028257) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-(2-benzofuran-1-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methylsulfanyl]piperidine.

Molecular Properties

Compound Name1-(2-benzofuran-1-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methylsulfanyl]piperidine
PubChem CID57028257
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name1-(2-benzofuran-1-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methylsulfanyl]piperidine
SMILESCOc1ccc(CSC2CCN(Cc3occ4ccccc34)CC2)c(OC)c1OC
InChIInChI=1S/C24H29NO4S/c1-26-21-9-8-18(23(27-2)24(21)28-3)16-30-19-10-12-25(13-11-19)14-22-20-7-5-4-6-17(20)15-29-22/h4-9,15,19H,10-14,16H2,1-3H3
InChIKeyFMZGSCIDLUMHQM-UHFFFAOYSA-N
XLogP5.36
TPSA44.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzofuran-1-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methylsulfanyl]piperidine?
The IUPAC name of 1-(2-benzofuran-1-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methylsulfanyl]piperidine (CID 57028257) is 1-(2-benzofuran-1-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methylsulfanyl]piperidine.
What is the SMILES notation for 1-(2-benzofuran-1-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methylsulfanyl]piperidine?
The canonical SMILES for 1-(2-benzofuran-1-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methylsulfanyl]piperidine is COc1ccc(CSC2CCN(Cc3occ4ccccc34)CC2)c(OC)c1OC.
What is the InChIKey of 1-(2-benzofuran-1-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methylsulfanyl]piperidine?
The InChIKey is FMZGSCIDLUMHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-26-21-9-8-18(23(27-2)24(21)28-3)16-30-19-10-12-25(13-11-19)14-22-20-7-5-4-6-17(20)15-29-22/h4-9,15,19H,10-14,16H2,1-3H3.
What are the key properties of 1-(2-benzofuran-1-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methylsulfanyl]piperidine?
1-(2-benzofuran-1-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methylsulfanyl]piperidine has a molecular weight of 427.57 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzofuran-1-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methylsulfanyl]piperidine is sourced from PubChem (CID 57028257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).