1-(2-methylpropyl)-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one

C17H26N2OS — CID 24761228

IUPAC1-(2-methylpropyl)-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one
SMILESCC(C)CN1CCC(=O)N(CCSc2ccccc2)CC1
InChIInChI=1S/C17H26N2OS/c1-15(2)14-18-9-8-17(20)19(11-10-18)12-13-21-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3
InChIKeyBDFDRELGDIRLOT-UHFFFAOYSA-N
MW306.47 g/mol
LogP2.97
Rot. Bonds6

About 1-(2-methylpropyl)-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one

1-(2-methylpropyl)-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one (PubChem CID 24761228) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one
PubChem CID24761228
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name1-(2-methylpropyl)-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one
SMILESCC(C)CN1CCC(=O)N(CCSc2ccccc2)CC1
InChIInChI=1S/C17H26N2OS/c1-15(2)14-18-9-8-17(20)19(11-10-18)12-13-21-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3
InChIKeyBDFDRELGDIRLOT-UHFFFAOYSA-N
XLogP2.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-methylpropyl)-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one (CID 24761228) is 1-(2-methylpropyl)-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-methylpropyl)-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-methylpropyl)-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one is CC(C)CN1CCC(=O)N(CCSc2ccccc2)CC1.
What is the InChIKey of 1-(2-methylpropyl)-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one?
The InChIKey is BDFDRELGDIRLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-15(2)14-18-9-8-17(20)19(11-10-18)12-13-21-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one?
1-(2-methylpropyl)-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one has a molecular weight of 306.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 24761228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).