(4-benzyl-7-methyl-1,4-diazepan-1-yl)-[5-(methylsulfonylmethyl)furan-2-yl]methanone

C20H26N2O4S — CID 136511820

IUPAC(4-benzyl-7-methyl-1,4-diazepan-1-yl)-[5-(methylsulfonylmethyl)furan-2-yl]methanone
SMILESCC1CCN(Cc2ccccc2)CCN1C(=O)c1ccc(CS(C)(=O)=O)o1
InChIInChI=1S/C20H26N2O4S/c1-16-10-11-21(14-17-6-4-3-5-7-17)12-13-22(16)20(23)19-9-8-18(26-19)15-27(2,24)25/h3-9,16H,10-15H2,1-2H3
InChIKeyZWXQQCWFAKBBDX-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.56
Rot. Bonds5

About (4-benzyl-7-methyl-1,4-diazepan-1-yl)-[5-(methylsulfonylmethyl)furan-2-yl]methanone

(4-benzyl-7-methyl-1,4-diazepan-1-yl)-[5-(methylsulfonylmethyl)furan-2-yl]methanone (PubChem CID 136511820) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is (4-benzyl-7-methyl-1,4-diazepan-1-yl)-[5-(methylsulfonylmethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name(4-benzyl-7-methyl-1,4-diazepan-1-yl)-[5-(methylsulfonylmethyl)furan-2-yl]methanone
PubChem CID136511820
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name(4-benzyl-7-methyl-1,4-diazepan-1-yl)-[5-(methylsulfonylmethyl)furan-2-yl]methanone
SMILESCC1CCN(Cc2ccccc2)CCN1C(=O)c1ccc(CS(C)(=O)=O)o1
InChIInChI=1S/C20H26N2O4S/c1-16-10-11-21(14-17-6-4-3-5-7-17)12-13-22(16)20(23)19-9-8-18(26-19)15-27(2,24)25/h3-9,16H,10-15H2,1-2H3
InChIKeyZWXQQCWFAKBBDX-UHFFFAOYSA-N
XLogP2.56
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-benzyl-7-methyl-1,4-diazepan-1-yl)-[5-(methylsulfonylmethyl)furan-2-yl]methanone?
The IUPAC name of (4-benzyl-7-methyl-1,4-diazepan-1-yl)-[5-(methylsulfonylmethyl)furan-2-yl]methanone (CID 136511820) is (4-benzyl-7-methyl-1,4-diazepan-1-yl)-[5-(methylsulfonylmethyl)furan-2-yl]methanone.
What is the SMILES notation for (4-benzyl-7-methyl-1,4-diazepan-1-yl)-[5-(methylsulfonylmethyl)furan-2-yl]methanone?
The canonical SMILES for (4-benzyl-7-methyl-1,4-diazepan-1-yl)-[5-(methylsulfonylmethyl)furan-2-yl]methanone is CC1CCN(Cc2ccccc2)CCN1C(=O)c1ccc(CS(C)(=O)=O)o1.
What is the InChIKey of (4-benzyl-7-methyl-1,4-diazepan-1-yl)-[5-(methylsulfonylmethyl)furan-2-yl]methanone?
The InChIKey is ZWXQQCWFAKBBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-16-10-11-21(14-17-6-4-3-5-7-17)12-13-22(16)20(23)19-9-8-18(26-19)15-27(2,24)25/h3-9,16H,10-15H2,1-2H3.
What are the key properties of (4-benzyl-7-methyl-1,4-diazepan-1-yl)-[5-(methylsulfonylmethyl)furan-2-yl]methanone?
(4-benzyl-7-methyl-1,4-diazepan-1-yl)-[5-(methylsulfonylmethyl)furan-2-yl]methanone has a molecular weight of 390.51 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-7-methyl-1,4-diazepan-1-yl)-[5-(methylsulfonylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 136511820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).