2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone

C18H26N2O2S — CID 90568472

IUPAC2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C18H26N2O2S/c21-18(14-22-17-7-2-1-3-8-17)20-11-6-12-23-15-16(20)13-19-9-4-5-10-19/h1-3,7-8,16H,4-6,9-15H2
InChIKeyRYSHRBUELSWTTD-UHFFFAOYSA-N
MW334.48 g/mol
LogP2.50
Rot. Bonds5

About 2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone

2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 90568472) has the molecular formula C18H26N2O2S and a molecular weight of 334.48 g/mol. Its IUPAC name is 2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
PubChem CID90568472
Molecular FormulaC18H26N2O2S
Molecular Weight334.48 g/mol
Exact Mass334.17
IUPAC Name2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C18H26N2O2S/c21-18(14-22-17-7-2-1-3-8-17)20-11-6-12-23-15-16(20)13-19-9-4-5-10-19/h1-3,7-8,16H,4-6,9-15H2
InChIKeyRYSHRBUELSWTTD-UHFFFAOYSA-N
XLogP2.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 97038535
2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568848
(2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568740
2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione
CID 90568542
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568702
2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568381
2-(2-phenoxyethoxy)-1-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 94820338
1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one
CID 90568398
naphthalen-1-yl-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568465
(2-bromophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568806
1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone
CID 90568147
1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone
CID 116639088

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone (CID 90568472) is 2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone is O=C(COc1ccccc1)N1CCCSCC1CN1CCCC1.
What is the InChIKey of 2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is RYSHRBUELSWTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c21-18(14-22-17-7-2-1-3-8-17)20-11-6-12-23-15-16(20)13-19-9-4-5-10-19/h1-3,7-8,16H,4-6,9-15H2.
What are the key properties of 2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 334.48 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 90568472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).