[5-[[4-(3-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate

C17H26N2O4S — CID 5170898

IUPAC[5-[[4-(3-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCSCCC(=O)N1CCCN(Cc2ccc(COC(C)=O)o2)CC1
InChIInChI=1S/C17H26N2O4S/c1-14(20)22-13-16-5-4-15(23-16)12-18-7-3-8-19(10-9-18)17(21)6-11-24-2/h4-5H,3,6-13H2,1-2H3
InChIKeyVVQODRFGJHKEEQ-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.13
Rot. Bonds7

About [5-[[4-(3-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate

[5-[[4-(3-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate (PubChem CID 5170898) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is [5-[[4-(3-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[[4-(3-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
PubChem CID5170898
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name[5-[[4-(3-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCSCCC(=O)N1CCCN(Cc2ccc(COC(C)=O)o2)CC1
InChIInChI=1S/C17H26N2O4S/c1-14(20)22-13-16-5-4-15(23-16)12-18-7-3-8-19(10-9-18)17(21)6-11-24-2/h4-5H,3,6-13H2,1-2H3
InChIKeyVVQODRFGJHKEEQ-UHFFFAOYSA-N
XLogP2.13
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 74227633
[5-[[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3853223
[5-[[4-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3449142
[5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 23826724
[5-[[4-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 23819923
[5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 5092270
[5-[[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3848621
[5-[[4-(2-phenylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3798053
3-methylsulfanyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 9117242
[5-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3759006
2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 134706431
[1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methyl acetate
CID 155997624

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(3-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The IUPAC name of [5-[[4-(3-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate (CID 5170898) is [5-[[4-(3-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate.
What is the SMILES notation for [5-[[4-(3-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The canonical SMILES for [5-[[4-(3-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate is CSCCC(=O)N1CCCN(Cc2ccc(COC(C)=O)o2)CC1.
What is the InChIKey of [5-[[4-(3-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The InChIKey is VVQODRFGJHKEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-14(20)22-13-16-5-4-15(23-16)12-18-7-3-8-19(10-9-18)17(21)6-11-24-2/h4-5H,3,6-13H2,1-2H3.
What are the key properties of [5-[[4-(3-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
[5-[[4-(3-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate has a molecular weight of 354.47 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(3-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate is sourced from PubChem (CID 5170898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).