1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile

C17H22N2OS — CID 66360403

IUPAC1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile
SMILESCSC1(C#N)CCN(CC2Cc3cc(C)ccc3O2)CC1
InChIInChI=1S/C17H22N2OS/c1-13-3-4-16-14(9-13)10-15(20-16)11-19-7-5-17(12-18,21-2)6-8-19/h3-4,9,15H,5-8,10-11H2,1-2H3
InChIKeyNLCYLPPMMYYBFI-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.02
Rot. Bonds3

About 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile

1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile (PubChem CID 66360403) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile
PubChem CID66360403
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile
SMILESCSC1(C#N)CCN(CC2Cc3cc(C)ccc3O2)CC1
InChIInChI=1S/C17H22N2OS/c1-13-3-4-16-14(9-13)10-15(20-16)11-19-7-5-17(12-18,21-2)6-8-19/h3-4,9,15H,5-8,10-11H2,1-2H3
InChIKeyNLCYLPPMMYYBFI-UHFFFAOYSA-N
XLogP3.02
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile?
The IUPAC name of 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile (CID 66360403) is 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile is CSC1(C#N)CCN(CC2Cc3cc(C)ccc3O2)CC1.
What is the InChIKey of 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile?
The InChIKey is NLCYLPPMMYYBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-13-3-4-16-14(9-13)10-15(20-16)11-19-7-5-17(12-18,21-2)6-8-19/h3-4,9,15H,5-8,10-11H2,1-2H3.
What are the key properties of 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile?
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile has a molecular weight of 302.44 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile is sourced from PubChem (CID 66360403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).