4-methyl-N-[2-[(4-methylsulfanylphenyl)-piperidin-1-ylmethyl]-1-benzofuran-3-yl]benzamide

C29H30N2O2S — CID 46270087

IUPAC4-methyl-N-[2-[(4-methylsulfanylphenyl)-piperidin-1-ylmethyl]-1-benzofuran-3-yl]benzamide
SMILESCSc1ccc(C(c2oc3ccccc3c2NC(=O)c2ccc(C)cc2)N2CCCCC2)cc1
InChIInChI=1S/C29H30N2O2S/c1-20-10-12-22(13-11-20)29(32)30-26-24-8-4-5-9-25(24)33-28(26)27(31-18-6-3-7-19-31)21-14-16-23(34-2)17-15-21/h4-5,8-17,27H,3,6-7,18-19H2,1-2H3,(H,30,32)
InChIKeyATFDVIYFALDJMO-UHFFFAOYSA-N
MW470.64 g/mol
LogP7.29
Rot. Bonds6

About 4-methyl-N-[2-[(4-methylsulfanylphenyl)-piperidin-1-ylmethyl]-1-benzofuran-3-yl]benzamide

4-methyl-N-[2-[(4-methylsulfanylphenyl)-piperidin-1-ylmethyl]-1-benzofuran-3-yl]benzamide (PubChem CID 46270087) has the molecular formula C29H30N2O2S and a molecular weight of 470.64 g/mol. Its IUPAC name is 4-methyl-N-[2-[(4-methylsulfanylphenyl)-piperidin-1-ylmethyl]-1-benzofuran-3-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(4-methylsulfanylphenyl)-piperidin-1-ylmethyl]-1-benzofuran-3-yl]benzamide
PubChem CID46270087
Molecular FormulaC29H30N2O2S
Molecular Weight470.64 g/mol
Exact Mass470.20
IUPAC Name4-methyl-N-[2-[(4-methylsulfanylphenyl)-piperidin-1-ylmethyl]-1-benzofuran-3-yl]benzamide
SMILESCSc1ccc(C(c2oc3ccccc3c2NC(=O)c2ccc(C)cc2)N2CCCCC2)cc1
InChIInChI=1S/C29H30N2O2S/c1-20-10-12-22(13-11-20)29(32)30-26-24-8-4-5-9-25(24)33-28(26)27(31-18-6-3-7-19-31)21-14-16-23(34-2)17-15-21/h4-5,8-17,27H,3,6-7,18-19H2,1-2H3,(H,30,32)
InChIKeyATFDVIYFALDJMO-UHFFFAOYSA-N
XLogP7.29
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(4-methylsulfanylphenyl)-piperidin-1-ylmethyl]-1-benzofuran-3-yl]benzamide?
The IUPAC name of 4-methyl-N-[2-[(4-methylsulfanylphenyl)-piperidin-1-ylmethyl]-1-benzofuran-3-yl]benzamide (CID 46270087) is 4-methyl-N-[2-[(4-methylsulfanylphenyl)-piperidin-1-ylmethyl]-1-benzofuran-3-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-[(4-methylsulfanylphenyl)-piperidin-1-ylmethyl]-1-benzofuran-3-yl]benzamide?
The canonical SMILES for 4-methyl-N-[2-[(4-methylsulfanylphenyl)-piperidin-1-ylmethyl]-1-benzofuran-3-yl]benzamide is CSc1ccc(C(c2oc3ccccc3c2NC(=O)c2ccc(C)cc2)N2CCCCC2)cc1.
What is the InChIKey of 4-methyl-N-[2-[(4-methylsulfanylphenyl)-piperidin-1-ylmethyl]-1-benzofuran-3-yl]benzamide?
The InChIKey is ATFDVIYFALDJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2S/c1-20-10-12-22(13-11-20)29(32)30-26-24-8-4-5-9-25(24)33-28(26)27(31-18-6-3-7-19-31)21-14-16-23(34-2)17-15-21/h4-5,8-17,27H,3,6-7,18-19H2,1-2H3,(H,30,32).
What are the key properties of 4-methyl-N-[2-[(4-methylsulfanylphenyl)-piperidin-1-ylmethyl]-1-benzofuran-3-yl]benzamide?
4-methyl-N-[2-[(4-methylsulfanylphenyl)-piperidin-1-ylmethyl]-1-benzofuran-3-yl]benzamide has a molecular weight of 470.64 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(4-methylsulfanylphenyl)-piperidin-1-ylmethyl]-1-benzofuran-3-yl]benzamide is sourced from PubChem (CID 46270087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).