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

C30H32N2O2S — CID 46270089

IUPAC4-methyl-N-[2-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]-1-benzofuran-3-yl]benzamide
SMILESCSc1ccc(C(c2oc3ccccc3c2NC(=O)c2ccc(C)cc2)N2CCC(C)CC2)cc1
InChIInChI=1S/C30H32N2O2S/c1-20-8-10-23(11-9-20)30(33)31-27-25-6-4-5-7-26(25)34-29(27)28(32-18-16-21(2)17-19-32)22-12-14-24(35-3)15-13-22/h4-15,21,28H,16-19H2,1-3H3,(H,31,33)
InChIKeyVWZVSUWAKXOFEX-UHFFFAOYSA-N
MW484.67 g/mol
LogP7.54
Rot. Bonds6

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

4-methyl-N-[2-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]-1-benzofuran-3-yl]benzamide (PubChem CID 46270089) has the molecular formula C30H32N2O2S and a molecular weight of 484.67 g/mol. Its IUPAC name is 4-methyl-N-[2-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]-1-benzofuran-3-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]-1-benzofuran-3-yl]benzamide
PubChem CID46270089
Molecular FormulaC30H32N2O2S
Molecular Weight484.67 g/mol
Exact Mass484.22
IUPAC Name4-methyl-N-[2-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]-1-benzofuran-3-yl]benzamide
SMILESCSc1ccc(C(c2oc3ccccc3c2NC(=O)c2ccc(C)cc2)N2CCC(C)CC2)cc1
InChIInChI=1S/C30H32N2O2S/c1-20-8-10-23(11-9-20)30(33)31-27-25-6-4-5-7-26(25)34-29(27)28(32-18-16-21(2)17-19-32)22-12-14-24(35-3)15-13-22/h4-15,21,28H,16-19H2,1-3H3,(H,31,33)
InChIKeyVWZVSUWAKXOFEX-UHFFFAOYSA-N
XLogP7.54
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[2-[(4-methylsulfanylphenyl)-piperidin-1-ylmethyl]-1-benzofuran-3-yl]benzamide
CID 46270087
N-[2-[(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]-1-benzofuran-3-yl]benzamide
CID 46270061
N-[2-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-yl]benzamide
CID 20899146
N-[2-[(4-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-yl]benzamide
CID 20899135
4-methyl-N-[2-[(S)-phenyl(piperidin-1-yl)methyl]-1-benzofuran-3-yl]benzamide
CID 92501125
N-[2-[(3-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-yl]benzamide
CID 46270057
N-[2-[(S)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzamide
CID 92765223
4-methyl-N-[2-[piperidin-1-yl(pyridin-3-yl)methyl]-1-benzofuran-3-yl]benzamide
CID 46270083
N-[2-[(S)-(4-methylphenyl)-morpholin-4-ylmethyl]-1-benzofuran-3-yl]thiophene-2-carboxamide
CID 92501004
N-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide
CID 4671767
N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide
CID 2061143
N-[2-[(R)-(4-bromophenyl)-piperidin-1-ylmethyl]-1-benzofuran-3-yl]benzamide
CID 92501103

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]-1-benzofuran-3-yl]benzamide?
The IUPAC name of 4-methyl-N-[2-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]-1-benzofuran-3-yl]benzamide (CID 46270089) is 4-methyl-N-[2-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]-1-benzofuran-3-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]-1-benzofuran-3-yl]benzamide?
The canonical SMILES for 4-methyl-N-[2-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]-1-benzofuran-3-yl]benzamide is CSc1ccc(C(c2oc3ccccc3c2NC(=O)c2ccc(C)cc2)N2CCC(C)CC2)cc1.
What is the InChIKey of 4-methyl-N-[2-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]-1-benzofuran-3-yl]benzamide?
The InChIKey is VWZVSUWAKXOFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2S/c1-20-8-10-23(11-9-20)30(33)31-27-25-6-4-5-7-26(25)34-29(27)28(32-18-16-21(2)17-19-32)22-12-14-24(35-3)15-13-22/h4-15,21,28H,16-19H2,1-3H3,(H,31,33).
What are the key properties of 4-methyl-N-[2-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]-1-benzofuran-3-yl]benzamide?
4-methyl-N-[2-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]-1-benzofuran-3-yl]benzamide has a molecular weight of 484.67 g/mol, XLogP of 7.54, 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-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]-1-benzofuran-3-yl]benzamide is sourced from PubChem (CID 46270089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).