1-[1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidin-4-yl]ethanone

C19H22N2O3S — CID 46907741

IUPAC1-[1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(c2ncc(-c3ccc4c(c3)OCCCO4)s2)CC1
InChIInChI=1S/C19H22N2O3S/c1-13(22)14-5-7-21(8-6-14)19-20-12-18(25-19)15-3-4-16-17(11-15)24-10-2-9-23-16/h3-4,11-12,14H,2,5-10H2,1H3
InChIKeyHFUKTZQWAYZMBA-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.78
Rot. Bonds3

About 1-[1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidin-4-yl]ethanone

1-[1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidin-4-yl]ethanone (PubChem CID 46907741) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-[1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidin-4-yl]ethanone
PubChem CID46907741
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name1-[1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(c2ncc(-c3ccc4c(c3)OCCCO4)s2)CC1
InChIInChI=1S/C19H22N2O3S/c1-13(22)14-5-7-21(8-6-14)19-20-12-18(25-19)15-3-4-16-17(11-15)24-10-2-9-23-16/h3-4,11-12,14H,2,5-10H2,1H3
InChIKeyHFUKTZQWAYZMBA-UHFFFAOYSA-N
XLogP3.78
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-(3,4-Dihydro-2H-Benzo[B][1,4]Dioxepin-7-yl)Thiazol-2-yl)Piperidine-4-Carboxylic Acid
CID 46907666
1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]-N-phenylpiperidine-4-carboxamide
CID 46907686
ethyl 1-(5-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)thiazol-2-yl)piperidine-4-carboxylate
CID 46907687
1-[5-(2,2-Difluoro-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907695
1-[5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907698
1-(5-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)thiazol-2-yl)piperidine-4-carboxamide
CID 46907699
1-[5-(3-Propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907708
1-[5-(1,3-Benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907748
2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3-thiazol-2-yl]acetamide
CID 156020218
2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-piperidin-1-ylbutoxy)phenyl]-1,3-thiazol-2-yl]acetamide
CID 156022269
1-[5-(3,4-Dimethoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907678
2-(3,4-dimethoxyphenyl)-N-[5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]acetamide
CID 156013546

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidin-4-yl]ethanone?
The IUPAC name of 1-[1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidin-4-yl]ethanone (CID 46907741) is 1-[1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidin-4-yl]ethanone is CC(=O)C1CCN(c2ncc(-c3ccc4c(c3)OCCCO4)s2)CC1.
What is the InChIKey of 1-[1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidin-4-yl]ethanone?
The InChIKey is HFUKTZQWAYZMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-13(22)14-5-7-21(8-6-14)19-20-12-18(25-19)15-3-4-16-17(11-15)24-10-2-9-23-16/h3-4,11-12,14H,2,5-10H2,1H3.
What are the key properties of 1-[1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidin-4-yl]ethanone?
1-[1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidin-4-yl]ethanone has a molecular weight of 358.46 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidin-4-yl]ethanone is sourced from PubChem (CID 46907741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).