(7-methyl-1-oxo-1,4-thiazepan-4-yl)-(3-phenoxyphenyl)methanone

C19H21NO3S — CID 166228281

IUPAC(7-methyl-1-oxo-1,4-thiazepan-4-yl)-(3-phenoxyphenyl)methanone
SMILESCC1CCN(C(=O)c2cccc(Oc3ccccc3)c2)CCS1=O
InChIInChI=1S/C19H21NO3S/c1-15-10-11-20(12-13-24(15)22)19(21)16-6-5-9-18(14-16)23-17-7-3-2-4-8-17/h2-9,14-15H,10-13H2,1H3
InChIKeyXGRQEULGUJJIBR-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.46
Rot. Bonds3

About (7-methyl-1-oxo-1,4-thiazepan-4-yl)-(3-phenoxyphenyl)methanone

(7-methyl-1-oxo-1,4-thiazepan-4-yl)-(3-phenoxyphenyl)methanone (PubChem CID 166228281) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (7-methyl-1-oxo-1,4-thiazepan-4-yl)-(3-phenoxyphenyl)methanone.

Molecular Properties

Compound Name(7-methyl-1-oxo-1,4-thiazepan-4-yl)-(3-phenoxyphenyl)methanone
PubChem CID166228281
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(7-methyl-1-oxo-1,4-thiazepan-4-yl)-(3-phenoxyphenyl)methanone
SMILESCC1CCN(C(=O)c2cccc(Oc3ccccc3)c2)CCS1=O
InChIInChI=1S/C19H21NO3S/c1-15-10-11-20(12-13-24(15)22)19(21)16-6-5-9-18(14-16)23-17-7-3-2-4-8-17/h2-9,14-15H,10-13H2,1H3
InChIKeyXGRQEULGUJJIBR-UHFFFAOYSA-N
XLogP3.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone
CID 126782744
[4-(methoxymethyl)phenyl]-[(1S,7S)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
CID 100636286
(3S,4S)-1-(3-phenoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951795
[4-(methylamino)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone
CID 119560951
(4-methylpiperidin-1-yl)-(3-propan-2-yloxyphenyl)methanone
CID 8779088
(3-phenoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 5137959
N-(5-bromo-2-pyridinyl)-1-(3-phenoxybenzoyl)piperidine-4-carboxamide
CID 55815692
[4-(methylamino)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
CID 119560950
[3-(aminomethyl)azetidin-1-yl]-(3-phenoxyphenyl)methanone
CID 71730904
methyl 1-(4-phenoxybenzoyl)piperidine-4-carboxylate
CID 26865644
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-phenoxyphenyl)methanone
CID 120655666
[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone
CID 155499464

Frequently Asked Questions

What is the IUPAC name of (7-methyl-1-oxo-1,4-thiazepan-4-yl)-(3-phenoxyphenyl)methanone?
The IUPAC name of (7-methyl-1-oxo-1,4-thiazepan-4-yl)-(3-phenoxyphenyl)methanone (CID 166228281) is (7-methyl-1-oxo-1,4-thiazepan-4-yl)-(3-phenoxyphenyl)methanone.
What is the SMILES notation for (7-methyl-1-oxo-1,4-thiazepan-4-yl)-(3-phenoxyphenyl)methanone?
The canonical SMILES for (7-methyl-1-oxo-1,4-thiazepan-4-yl)-(3-phenoxyphenyl)methanone is CC1CCN(C(=O)c2cccc(Oc3ccccc3)c2)CCS1=O.
What is the InChIKey of (7-methyl-1-oxo-1,4-thiazepan-4-yl)-(3-phenoxyphenyl)methanone?
The InChIKey is XGRQEULGUJJIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-15-10-11-20(12-13-24(15)22)19(21)16-6-5-9-18(14-16)23-17-7-3-2-4-8-17/h2-9,14-15H,10-13H2,1H3.
What are the key properties of (7-methyl-1-oxo-1,4-thiazepan-4-yl)-(3-phenoxyphenyl)methanone?
(7-methyl-1-oxo-1,4-thiazepan-4-yl)-(3-phenoxyphenyl)methanone has a molecular weight of 343.45 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-1-oxo-1,4-thiazepan-4-yl)-(3-phenoxyphenyl)methanone is sourced from PubChem (CID 166228281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).