1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one

C14H21NO2S — CID 99878802

IUPAC1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCS[C@H](c2ccco2)CC1
InChIInChI=1S/C14H21NO2S/c1-14(2,3)13(16)15-7-6-12(18-10-8-15)11-5-4-9-17-11/h4-5,9,12H,6-8,10H2,1-3H3/t12-/m0/s1
InChIKeyHAPPXFLYICUDFB-LBPRGKRZSA-N
MW267.39 g/mol
LogP3.33
Rot. Bonds1

About 1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one

1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one (PubChem CID 99878802) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
PubChem CID99878802
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCS[C@H](c2ccco2)CC1
InChIInChI=1S/C14H21NO2S/c1-14(2,3)13(16)15-7-6-12(18-10-8-15)11-5-4-9-17-11/h4-5,9,12H,6-8,10H2,1-3H3/t12-/m0/s1
InChIKeyHAPPXFLYICUDFB-LBPRGKRZSA-N
XLogP3.33
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 90632335
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
7-(furan-2-yl)-N-propyl-1,4-thiazepane-4-carboxamide
CID 90632439
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-iodophenyl)methanone
CID 90632143
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 90632221
oxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632364
(5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878861
1-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one
CID 90632446
N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 90632260

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one (CID 99878802) is 1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCS[C@H](c2ccco2)CC1.
What is the InChIKey of 1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one?
The InChIKey is HAPPXFLYICUDFB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2,3)13(16)15-7-6-12(18-10-8-15)11-5-4-9-17-11/h4-5,9,12H,6-8,10H2,1-3H3/t12-/m0/s1.
What are the key properties of 1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one?
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one has a molecular weight of 267.39 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 99878802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).