[1-[2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-hydroxyethyl]piperidin-4-yl]-(4-methoxy-1,3-benzothiazol-2-yl)methanone

C27H30N2O5S — CID 91457220

IUPAC[1-[2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-hydroxyethyl]piperidin-4-yl]-(4-methoxy-1,3-benzothiazol-2-yl)methanone
SMILESCOc1cccc2sc(C(=O)C3CCN(CC(O)C4=COC=C(CC5=CC=CCC5)O4)CC3)nc12
InChIInChI=1S/C27H30N2O5S/c1-32-22-8-5-9-24-25(22)28-27(35-24)26(31)19-10-12-29(13-11-19)15-21(30)23-17-33-16-20(34-23)14-18-6-3-2-4-7-18/h2-3,5-6,8-9,16-17,19,21,30H,4,7,10-15H2,1H3
InChIKeyIUBGHNCIRNQGGR-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.96
Rot. Bonds8

About [1-[2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-hydroxyethyl]piperidin-4-yl]-(4-methoxy-1,3-benzothiazol-2-yl)methanone

[1-[2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-hydroxyethyl]piperidin-4-yl]-(4-methoxy-1,3-benzothiazol-2-yl)methanone (PubChem CID 91457220) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is [1-[2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-hydroxyethyl]piperidin-4-yl]-(4-methoxy-1,3-benzothiazol-2-yl)methanone.

Molecular Properties

Compound Name[1-[2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-hydroxyethyl]piperidin-4-yl]-(4-methoxy-1,3-benzothiazol-2-yl)methanone
PubChem CID91457220
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name[1-[2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-hydroxyethyl]piperidin-4-yl]-(4-methoxy-1,3-benzothiazol-2-yl)methanone
SMILESCOc1cccc2sc(C(=O)C3CCN(CC(O)C4=COC=C(CC5=CC=CCC5)O4)CC3)nc12
InChIInChI=1S/C27H30N2O5S/c1-32-22-8-5-9-24-25(22)28-27(35-24)26(31)19-10-12-29(13-11-19)15-21(30)23-17-33-16-20(34-23)14-18-6-3-2-4-7-18/h2-3,5-6,8-9,16-17,19,21,30H,4,7,10-15H2,1H3
InChIKeyIUBGHNCIRNQGGR-UHFFFAOYSA-N
XLogP4.96
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-[2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-hydroxyethyl]piperidin-4-yl]-(4-methoxy-1,3-benzothiazol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-hydroxyethyl]piperidin-4-yl]-(4-methoxy-1,3-benzothiazol-2-yl)methanone?
The IUPAC name of [1-[2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-hydroxyethyl]piperidin-4-yl]-(4-methoxy-1,3-benzothiazol-2-yl)methanone (CID 91457220) is [1-[2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-hydroxyethyl]piperidin-4-yl]-(4-methoxy-1,3-benzothiazol-2-yl)methanone.
What is the SMILES notation for [1-[2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-hydroxyethyl]piperidin-4-yl]-(4-methoxy-1,3-benzothiazol-2-yl)methanone?
The canonical SMILES for [1-[2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-hydroxyethyl]piperidin-4-yl]-(4-methoxy-1,3-benzothiazol-2-yl)methanone is COc1cccc2sc(C(=O)C3CCN(CC(O)C4=COC=C(CC5=CC=CCC5)O4)CC3)nc12.
What is the InChIKey of [1-[2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-hydroxyethyl]piperidin-4-yl]-(4-methoxy-1,3-benzothiazol-2-yl)methanone?
The InChIKey is IUBGHNCIRNQGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-32-22-8-5-9-24-25(22)28-27(35-24)26(31)19-10-12-29(13-11-19)15-21(30)23-17-33-16-20(34-23)14-18-6-3-2-4-7-18/h2-3,5-6,8-9,16-17,19,21,30H,4,7,10-15H2,1H3.
What are the key properties of [1-[2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-hydroxyethyl]piperidin-4-yl]-(4-methoxy-1,3-benzothiazol-2-yl)methanone?
[1-[2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-hydroxyethyl]piperidin-4-yl]-(4-methoxy-1,3-benzothiazol-2-yl)methanone has a molecular weight of 494.61 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-hydroxyethyl]piperidin-4-yl]-(4-methoxy-1,3-benzothiazol-2-yl)methanone is sourced from PubChem (CID 91457220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).