4-(1-ethylpiperidin-4-yl)-1,4-oxazepan-3-one;2-(4-methoxyphenoxy)-1,3-benzothiazole

C26H33N3O4S — CID 143381712

IUPAC4-(1-ethylpiperidin-4-yl)-1,4-oxazepan-3-one;2-(4-methoxyphenoxy)-1,3-benzothiazole
SMILESCCN1CCC(N2CCCOCC2=O)CC1.COc1ccc(Oc2nc3ccccc3s2)cc1
InChIInChI=1S/C14H11NO2S.C12H22N2O2/c1-16-10-6-8-11(9-7-10)17-14-15-12-4-2-3-5-13(12)18-14;1-2-13-7-4-11(5-8-13)14-6-3-9-16-10-12(14)15/h2-9H,1H3;11H,2-10H2,1H3
InChIKeyTXFBHBWEBJWGHJ-UHFFFAOYSA-N
MW483.63 g/mol
LogP4.82
Rot. Bonds5

About 4-(1-ethylpiperidin-4-yl)-1,4-oxazepan-3-one;2-(4-methoxyphenoxy)-1,3-benzothiazole

4-(1-ethylpiperidin-4-yl)-1,4-oxazepan-3-one;2-(4-methoxyphenoxy)-1,3-benzothiazole (PubChem CID 143381712) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is 4-(1-ethylpiperidin-4-yl)-1,4-oxazepan-3-one;2-(4-methoxyphenoxy)-1,3-benzothiazole.

Molecular Properties

Compound Name4-(1-ethylpiperidin-4-yl)-1,4-oxazepan-3-one;2-(4-methoxyphenoxy)-1,3-benzothiazole
PubChem CID143381712
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name4-(1-ethylpiperidin-4-yl)-1,4-oxazepan-3-one;2-(4-methoxyphenoxy)-1,3-benzothiazole
SMILESCCN1CCC(N2CCCOCC2=O)CC1.COc1ccc(Oc2nc3ccccc3s2)cc1
InChIInChI=1S/C14H11NO2S.C12H22N2O2/c1-16-10-6-8-11(9-7-10)17-14-15-12-4-2-3-5-13(12)18-14;1-2-13-7-4-11(5-8-13)14-6-3-9-16-10-12(14)15/h2-9H,1H3;11H,2-10H2,1H3
InChIKeyTXFBHBWEBJWGHJ-UHFFFAOYSA-N
XLogP4.82
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(1-ethylpiperidin-4-yl)-1,4-oxazepan-3-one;2-(4-methoxyphenoxy)-1,3-benzothiazole with MolForge

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Related Compounds

3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 24901586
1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
CID 11190909
[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 151591767
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-amine
CID 11279222
ethyl N-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 59989101
1-[1-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenoxy]ethyl]piperidin-4-yl]pyrrolidin-2-one
CID 57448274
3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
CID 59989169
3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 67302558
[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine
CID 69154975
1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-3-ethylthiourea
CID 59989113
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 69147289
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
CID 91542676

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylpiperidin-4-yl)-1,4-oxazepan-3-one;2-(4-methoxyphenoxy)-1,3-benzothiazole?
The IUPAC name of 4-(1-ethylpiperidin-4-yl)-1,4-oxazepan-3-one;2-(4-methoxyphenoxy)-1,3-benzothiazole (CID 143381712) is 4-(1-ethylpiperidin-4-yl)-1,4-oxazepan-3-one;2-(4-methoxyphenoxy)-1,3-benzothiazole.
What is the SMILES notation for 4-(1-ethylpiperidin-4-yl)-1,4-oxazepan-3-one;2-(4-methoxyphenoxy)-1,3-benzothiazole?
The canonical SMILES for 4-(1-ethylpiperidin-4-yl)-1,4-oxazepan-3-one;2-(4-methoxyphenoxy)-1,3-benzothiazole is CCN1CCC(N2CCCOCC2=O)CC1.COc1ccc(Oc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1-ethylpiperidin-4-yl)-1,4-oxazepan-3-one;2-(4-methoxyphenoxy)-1,3-benzothiazole?
The InChIKey is TXFBHBWEBJWGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S.C12H22N2O2/c1-16-10-6-8-11(9-7-10)17-14-15-12-4-2-3-5-13(12)18-14;1-2-13-7-4-11(5-8-13)14-6-3-9-16-10-12(14)15/h2-9H,1H3;11H,2-10H2,1H3.
What are the key properties of 4-(1-ethylpiperidin-4-yl)-1,4-oxazepan-3-one;2-(4-methoxyphenoxy)-1,3-benzothiazole?
4-(1-ethylpiperidin-4-yl)-1,4-oxazepan-3-one;2-(4-methoxyphenoxy)-1,3-benzothiazole has a molecular weight of 483.63 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylpiperidin-4-yl)-1,4-oxazepan-3-one;2-(4-methoxyphenoxy)-1,3-benzothiazole is sourced from PubChem (CID 143381712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).