N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide

C13H18N2O3S — CID 90632280

IUPACN-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C13H18N2O3S/c1-10(16)14-9-13(17)15-5-4-12(19-8-6-15)11-3-2-7-18-11/h2-3,7,12H,4-6,8-9H2,1H3,(H,14,16)
InChIKeyZSLNGHLOXXESBM-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.42
Rot. Bonds3

About N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide

N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide (PubChem CID 90632280) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
PubChem CID90632280
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC NameN-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C13H18N2O3S/c1-10(16)14-9-13(17)15-5-4-12(19-8-6-15)11-3-2-7-18-11/h2-3,7,12H,4-6,8-9H2,1H3,(H,14,16)
InChIKeyZSLNGHLOXXESBM-UHFFFAOYSA-N
XLogP1.42
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807
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-dimethylpropan-1-one
CID 99878802
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one
CID 90632272
N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 90632260
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
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
CID 90632257
7-(furan-2-yl)-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide
CID 90632406
2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
CID 99878893
1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one
CID 99878870
tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632266

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide (CID 90632280) is N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1CCSC(c2ccco2)CC1.
What is the InChIKey of N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide?
The InChIKey is ZSLNGHLOXXESBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-10(16)14-9-13(17)15-5-4-12(19-8-6-15)11-3-2-7-18-11/h2-3,7,12H,4-6,8-9H2,1H3,(H,14,16).
What are the key properties of N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide?
N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide has a molecular weight of 282.37 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 90632280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).