1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

C18H20N2O4S — CID 46907666

IUPAC1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncc(-c3ccc4c(c3)OCCCO4)s2)CC1
InChIInChI=1S/C18H20N2O4S/c21-17(22)12-4-6-20(7-5-12)18-19-11-16(25-18)13-2-3-14-15(10-13)24-9-1-8-23-14/h2-3,10-12H,1,4-9H2,(H,21,22)
InChIKeyHAVNRFQWAXTDTI-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.27
Rot. Bonds3

About 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 46907666) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
PubChem CID46907666
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncc(-c3ccc4c(c3)OCCCO4)s2)CC1
InChIInChI=1S/C18H20N2O4S/c21-17(22)12-4-6-20(7-5-12)18-19-11-16(25-18)13-2-3-14-15(10-13)24-9-1-8-23-14/h2-3,10-12H,1,4-9H2,(H,21,22)
InChIKeyHAVNRFQWAXTDTI-UHFFFAOYSA-N
XLogP3.27
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

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-(2,3-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-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
1-[1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidin-4-yl]ethanone
CID 46907741
2-[2-[4-[2-(Trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]acetic acid
CID 174659518
1-[5-(3-Methoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 67452077
1-[5-(3-Propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 54578531

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (CID 46907666) is 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ncc(-c3ccc4c(c3)OCCCO4)s2)CC1.
What is the InChIKey of 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is HAVNRFQWAXTDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c21-17(22)12-4-6-20(7-5-12)18-19-11-16(25-18)13-2-3-14-15(10-13)24-9-1-8-23-14/h2-3,10-12H,1,4-9H2,(H,21,22).
What are the key properties of 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 360.44 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 46907666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).