[1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate

C15H21NO4S — CID 90632335

IUPAC[1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C15H21NO4S/c1-11(17)20-15(2,3)14(18)16-7-6-13(21-10-8-16)12-5-4-9-19-12/h4-5,9,13H,6-8,10H2,1-3H3
InChIKeyJOWBOBATSJALIM-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.63
Rot. Bonds3

About [1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate

[1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 90632335) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is [1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID90632335
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name[1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C15H21NO4S/c1-11(17)20-15(2,3)14(18)16-7-6-13(21-10-8-16)12-5-4-9-19-12/h4-5,9,13H,6-8,10H2,1-3H3
InChIKeyJOWBOBATSJALIM-UHFFFAOYSA-N
XLogP2.63
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
CID 99878802
tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632266
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one
CID 90632272
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807
N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 90632280
tert-butyl 3-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]piperidine-1-carboxylate
CID 90632284
oxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632364
7-(furan-2-yl)-N-propyl-1,4-thiazepane-4-carboxamide
CID 90632439
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 99878838
1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 99878837
[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 124671082
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-iodophenyl)methanone
CID 90632143

Frequently Asked Questions

What is the IUPAC name of [1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate (CID 90632335) is [1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)N1CCSC(c2ccco2)CC1.
What is the InChIKey of [1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is JOWBOBATSJALIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11(17)20-15(2,3)14(18)16-7-6-13(21-10-8-16)12-5-4-9-19-12/h4-5,9,13H,6-8,10H2,1-3H3.
What are the key properties of [1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate?
[1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 311.40 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 90632335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).