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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Related Compounds

2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-piperidin-1-ylethanone
CID 60652389
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-morpholin-4-ylethanone
CID 60652352
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7128917
4-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-1,4-diazepan-2-one
CID 65366624
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 31794183
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone
CID 32532401
8-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-2-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one
CID 166259314
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 51269779
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260868
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 51184678
1-[3-oxo-3-(3-oxo-1,4-diazepan-1-yl)propyl]pyrrolidine-2,5-dione
CID 62897036
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120823550

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).