1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one

C19H23NO3S — CID 99878870

IUPAC1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCS[C@@H](c3ccco3)CC2)cc1
InChIInChI=1S/C19H23NO3S/c1-22-16-7-4-15(5-8-16)6-9-19(21)20-11-10-18(24-14-12-20)17-3-2-13-23-17/h2-5,7-8,13,18H,6,9-12,14H2,1H3/t18-/m1/s1
InChIKeyLTRXAWMBVJFISK-GOSISDBHSA-N
MW345.46 g/mol
LogP3.93
Rot. Bonds5

About 1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one

1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 99878870) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID99878870
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCS[C@@H](c3ccco3)CC2)cc1
InChIInChI=1S/C19H23NO3S/c1-22-16-7-4-15(5-8-16)6-9-19(21)20-11-10-18(24-14-12-20)17-3-2-13-23-17/h2-5,7-8,13,18H,6,9-12,14H2,1H3/t18-/m1/s1
InChIKeyLTRXAWMBVJFISK-GOSISDBHSA-N
XLogP3.93
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one 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
3-(4-methoxyphenyl)-1-(4-thiophen-2-ylpiperidin-1-yl)propan-1-one
CID 90522107
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone
CID 90632173
7-(furan-2-yl)-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide
CID 90632406
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]-2-pyridin-3-yloxyethanone
CID 90632062
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one
CID 90632272
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
CID 90632257

Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one (CID 99878870) is 1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCS[C@@H](c3ccco3)CC2)cc1.
What is the InChIKey of 1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is LTRXAWMBVJFISK-GOSISDBHSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-22-16-7-4-15(5-8-16)6-9-19(21)20-11-10-18(24-14-12-20)17-3-2-13-23-17/h2-5,7-8,13,18H,6,9-12,14H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 345.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 99878870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).