3-(1,3-benzothiazol-2-yl)-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one

C24H27N3O2S — CID 91919628

IUPAC3-(1,3-benzothiazol-2-yl)-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
SMILESCN1CCC2(CC1)CN(C(=O)CCc1nc3ccccc3s1)Cc1ccccc1O2
InChIInChI=1S/C24H27N3O2S/c1-26-14-12-24(13-15-26)17-27(16-18-6-2-4-8-20(18)29-24)23(28)11-10-22-25-19-7-3-5-9-21(19)30-22/h2-9H,10-17H2,1H3
InChIKeyXSSPQCWUIFYKNW-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.11
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one

3-(1,3-benzothiazol-2-yl)-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one (PubChem CID 91919628) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
PubChem CID91919628
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
SMILESCN1CCC2(CC1)CN(C(=O)CCc1nc3ccccc3s1)Cc1ccccc1O2
InChIInChI=1S/C24H27N3O2S/c1-26-14-12-24(13-15-26)17-27(16-18-6-2-4-8-20(18)29-24)23(28)11-10-22-25-19-7-3-5-9-21(19)30-22/h2-9H,10-17H2,1H3
InChIKeyXSSPQCWUIFYKNW-UHFFFAOYSA-N
XLogP4.11
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
CID 91919626
3-(1,3-benzothiazol-2-yl)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)propan-1-one
CID 146039543
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 27660934
1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
(2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919632
3-(1,3-benzothiazol-2-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
CID 91907681
(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-(1-phenylcyclopropyl)methanone
CID 91919622
7-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175646330
4-(1,3-benzothiazol-2-yl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylbutan-1-one
CID 26082603
1'-[3-(1,3-benzothiazol-2-yl)propanoyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133066913

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one (CID 91919628) is 3-(1,3-benzothiazol-2-yl)-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one is CN1CCC2(CC1)CN(C(=O)CCc1nc3ccccc3s1)Cc1ccccc1O2.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one?
The InChIKey is XSSPQCWUIFYKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-26-14-12-24(13-15-26)17-27(16-18-6-2-4-8-20(18)29-24)23(28)11-10-22-25-19-7-3-5-9-21(19)30-22/h2-9H,10-17H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one has a molecular weight of 421.57 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one is sourced from PubChem (CID 91919628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).