4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,4-diazepan-2-one

C16H20N2O2S — CID 62897040

IUPAC4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)CSc2ccc3c(c2)CCC3)CCCN1
InChIInChI=1S/C16H20N2O2S/c19-15-10-18(8-2-7-17-15)16(20)11-21-14-6-5-12-3-1-4-13(12)9-14/h5-6,9H,1-4,7-8,10-11H2,(H,17,19)
InChIKeyPLVISRHGVMDTGB-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.62
Rot. Bonds3

About 4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,4-diazepan-2-one

4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,4-diazepan-2-one (PubChem CID 62897040) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,4-diazepan-2-one
PubChem CID62897040
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)CSc2ccc3c(c2)CCC3)CCCN1
InChIInChI=1S/C16H20N2O2S/c19-15-10-18(8-2-7-17-15)16(20)11-21-14-6-5-12-3-1-4-13(12)9-14/h5-6,9H,1-4,7-8,10-11H2,(H,17,19)
InChIKeyPLVISRHGVMDTGB-UHFFFAOYSA-N
XLogP1.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,4-diazepan-2-one (CID 62897040) is 4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,4-diazepan-2-one is O=C1CN(C(=O)CSc2ccc3c(c2)CCC3)CCCN1.
What is the InChIKey of 4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,4-diazepan-2-one?
The InChIKey is PLVISRHGVMDTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c19-15-10-18(8-2-7-17-15)16(20)11-21-14-6-5-12-3-1-4-13(12)9-14/h5-6,9H,1-4,7-8,10-11H2,(H,17,19).
What are the key properties of 4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,4-diazepan-2-one?
4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,4-diazepan-2-one has a molecular weight of 304.42 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,4-diazepan-2-one is sourced from PubChem (CID 62897040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).