1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-[4-(4-methoxy-1,3-benzothiazole-2-carbonyl)piperidin-1-yl]ethanone

C27H28N2O5S — CID 90910991

IUPAC1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-[4-(4-methoxy-1,3-benzothiazole-2-carbonyl)piperidin-1-yl]ethanone
SMILESCOc1cccc2sc(C(=O)C3CCN(CC(=O)C4=COC=C(CC5=CC=CCC5)O4)CC3)nc12
InChIInChI=1S/C27H28N2O5S/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/h2-3,5-6,8-9,16-17,19H,4,7,10-15H2,1H3
InChIKeyJDMWMRIOPCHRRK-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.16
Rot. Bonds8

About 1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-[4-(4-methoxy-1,3-benzothiazole-2-carbonyl)piperidin-1-yl]ethanone

1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-[4-(4-methoxy-1,3-benzothiazole-2-carbonyl)piperidin-1-yl]ethanone (PubChem CID 90910991) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-[4-(4-methoxy-1,3-benzothiazole-2-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-[4-(4-methoxy-1,3-benzothiazole-2-carbonyl)piperidin-1-yl]ethanone
PubChem CID90910991
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-[4-(4-methoxy-1,3-benzothiazole-2-carbonyl)piperidin-1-yl]ethanone
SMILESCOc1cccc2sc(C(=O)C3CCN(CC(=O)C4=COC=C(CC5=CC=CCC5)O4)CC3)nc12
InChIInChI=1S/C27H28N2O5S/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/h2-3,5-6,8-9,16-17,19H,4,7,10-15H2,1H3
InChIKeyJDMWMRIOPCHRRK-UHFFFAOYSA-N
XLogP5.16
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-[4-(4-methoxy-1,3-benzothiazole-2-carbonyl)piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-[4-(4-methoxy-1,3-benzothiazole-2-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-[4-(4-methoxy-1,3-benzothiazole-2-carbonyl)piperidin-1-yl]ethanone (CID 90910991) is 1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-[4-(4-methoxy-1,3-benzothiazole-2-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-[4-(4-methoxy-1,3-benzothiazole-2-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-[4-(4-methoxy-1,3-benzothiazole-2-carbonyl)piperidin-1-yl]ethanone is COc1cccc2sc(C(=O)C3CCN(CC(=O)C4=COC=C(CC5=CC=CCC5)O4)CC3)nc12.
What is the InChIKey of 1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-[4-(4-methoxy-1,3-benzothiazole-2-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is JDMWMRIOPCHRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/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/h2-3,5-6,8-9,16-17,19H,4,7,10-15H2,1H3.
What are the key properties of 1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-[4-(4-methoxy-1,3-benzothiazole-2-carbonyl)piperidin-1-yl]ethanone?
1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-[4-(4-methoxy-1,3-benzothiazole-2-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 492.60 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-[4-(4-methoxy-1,3-benzothiazole-2-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 90910991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).