2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone

C16H20N2O3S — CID 90632257

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
SMILESCc1noc(C)c1CC(=O)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C16H20N2O3S/c1-11-13(12(2)21-17-11)10-16(19)18-6-5-15(22-9-7-18)14-4-3-8-20-14/h3-4,8,15H,5-7,9-10H2,1-2H3
InChIKeyKUJDQPUJKLMEFX-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.13
Rot. Bonds3

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 90632257) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
PubChem CID90632257
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
SMILESCc1noc(C)c1CC(=O)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C16H20N2O3S/c1-11-13(12(2)21-17-11)10-16(19)18-6-5-15(22-9-7-18)14-4-3-8-20-14/h3-4,8,15H,5-7,9-10H2,1-2H3
InChIKeyKUJDQPUJKLMEFX-UHFFFAOYSA-N
XLogP3.13
TPSA59.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone with MolForge

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Related Compounds

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
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
CID 99878802
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
N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 90632260
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-(4-benzoylpiperidin-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 18133741
[5-(furan-2-yl)-1,2-oxazol-3-yl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878776
7-(furan-2-yl)-N-propyl-1,4-thiazepane-4-carboxamide
CID 90632439
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 47022417

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone (CID 90632257) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone is Cc1noc(C)c1CC(=O)N1CCSC(c2ccco2)CC1.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is KUJDQPUJKLMEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-11-13(12(2)21-17-11)10-16(19)18-6-5-15(22-9-7-18)14-4-3-8-20-14/h3-4,8,15H,5-7,9-10H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 320.41 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 90632257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).