1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-naphthalen-1-ylethanone

C23H23NO3S — CID 121021514

IUPAC1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-naphthalen-1-ylethanone
SMILESO=C(Cc1cccc2ccccc12)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C23H23NO3S/c25-23(17-20-11-6-10-18-7-4-5-12-21(18)20)24-14-13-22(28(26,27)16-15-24)19-8-2-1-3-9-19/h1-12,22H,13-17H2
InChIKeyLYUSSOJWSLOKIM-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.77
Rot. Bonds3

About 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-naphthalen-1-ylethanone

1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-naphthalen-1-ylethanone (PubChem CID 121021514) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-naphthalen-1-ylethanone.

Molecular Properties

Compound Name1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-naphthalen-1-ylethanone
PubChem CID121021514
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-naphthalen-1-ylethanone
SMILESO=C(Cc1cccc2ccccc12)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C23H23NO3S/c25-23(17-20-11-6-10-18-7-4-5-12-21(18)20)24-14-13-22(28(26,27)16-15-24)19-8-2-1-3-9-19/h1-12,22H,13-17H2
InChIKeyLYUSSOJWSLOKIM-UHFFFAOYSA-N
XLogP3.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 121191833
3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one
CID 121191965
2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione
CID 121191951
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 121021523
2-naphthalen-1-yl-1-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 51896738
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191882
2-naphthalen-1-yl-1-pyrrolidin-1-ylethanone
CID 905345
2-naphthalen-1-yl-1-(2-phenylmorpholin-4-yl)ethanone
CID 16894712
2-(naphthalen-1-ylmethylsulfanyl)-1-(4-phenylpiperidin-1-yl)ethanone
CID 58465410
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone
CID 121191536
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one
CID 121192083
3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 121191958

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-naphthalen-1-ylethanone?
The IUPAC name of 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-naphthalen-1-ylethanone (CID 121021514) is 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-naphthalen-1-ylethanone.
What is the SMILES notation for 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-naphthalen-1-ylethanone?
The canonical SMILES for 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-naphthalen-1-ylethanone is O=C(Cc1cccc2ccccc12)N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-naphthalen-1-ylethanone?
The InChIKey is LYUSSOJWSLOKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c25-23(17-20-11-6-10-18-7-4-5-12-21(18)20)24-14-13-22(28(26,27)16-15-24)19-8-2-1-3-9-19/h1-12,22H,13-17H2.
What are the key properties of 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-naphthalen-1-ylethanone?
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-naphthalen-1-ylethanone has a molecular weight of 393.51 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-naphthalen-1-ylethanone is sourced from PubChem (CID 121021514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).