[3-[2-(1-acetylpiperidin-4-yl)-1,3-thiazol-4-yl]-6-chloro-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate

C20H23ClN2O6S2 — CID 145339683

IUPAC[3-[2-(1-acetylpiperidin-4-yl)-1,3-thiazol-4-yl]-6-chloro-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate
SMILESCC(=O)N1CCC(c2nc(C3OCc4c(Cl)ccc(OS(C)(=O)=O)c4CO3)cs2)CC1
InChIInChI=1S/C20H23ClN2O6S2/c1-12(24)23-7-5-13(6-8-23)19-22-17(11-30-19)20-27-9-14-15(10-28-20)18(4-3-16(14)21)29-31(2,25)26/h3-4,11,13,20H,5-10H2,1-2H3
InChIKeyCOSZXPYPBJYOIQ-UHFFFAOYSA-N
MW487.00 g/mol
LogP3.61
Rot. Bonds4

About [3-[2-(1-acetylpiperidin-4-yl)-1,3-thiazol-4-yl]-6-chloro-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate

[3-[2-(1-acetylpiperidin-4-yl)-1,3-thiazol-4-yl]-6-chloro-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate (PubChem CID 145339683) has the molecular formula C20H23ClN2O6S2 and a molecular weight of 487.00 g/mol. Its IUPAC name is [3-[2-(1-acetylpiperidin-4-yl)-1,3-thiazol-4-yl]-6-chloro-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate.

Molecular Properties

Compound Name[3-[2-(1-acetylpiperidin-4-yl)-1,3-thiazol-4-yl]-6-chloro-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate
PubChem CID145339683
Molecular FormulaC20H23ClN2O6S2
Molecular Weight487.00 g/mol
Exact Mass486.07
IUPAC Name[3-[2-(1-acetylpiperidin-4-yl)-1,3-thiazol-4-yl]-6-chloro-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate
SMILESCC(=O)N1CCC(c2nc(C3OCc4c(Cl)ccc(OS(C)(=O)=O)c4CO3)cs2)CC1
InChIInChI=1S/C20H23ClN2O6S2/c1-12(24)23-7-5-13(6-8-23)19-22-17(11-30-19)20-27-9-14-15(10-28-20)18(4-3-16(14)21)29-31(2,25)26/h3-4,11,13,20H,5-10H2,1-2H3
InChIKeyCOSZXPYPBJYOIQ-UHFFFAOYSA-N
XLogP3.61
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(1-carbamoylpiperidin-4-yl)-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate
CID 145339684
[3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-methoxy-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate
CID 129239618
[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate
CID 129239621
[3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-7-fluoro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate
CID 129239683
[3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] butane-1-sulfonate
CID 129239713
2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(6,7,8,9-tetramethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 130318051
[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-6-fluoro-2,3,4,5-tetrahydro-1H-2,4-benzodiazepin-9-yl] methanesulfonate
CID 150779544
[3-chloro-2-[3-[2-[1-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate
CID 156739048
1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 152513948
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 3839677
[3-chloro-2-[3-[2-[1-[2-(4-methoxypyrimidin-2-yl)oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate
CID 156739116
methyl 4-[2-(1-acetylpyrrolidin-3-yl)-1,3-thiazol-4-yl]benzoate
CID 167917290

Frequently Asked Questions

What is the IUPAC name of [3-[2-(1-acetylpiperidin-4-yl)-1,3-thiazol-4-yl]-6-chloro-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate?
The IUPAC name of [3-[2-(1-acetylpiperidin-4-yl)-1,3-thiazol-4-yl]-6-chloro-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate (CID 145339683) is [3-[2-(1-acetylpiperidin-4-yl)-1,3-thiazol-4-yl]-6-chloro-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate.
What is the SMILES notation for [3-[2-(1-acetylpiperidin-4-yl)-1,3-thiazol-4-yl]-6-chloro-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate?
The canonical SMILES for [3-[2-(1-acetylpiperidin-4-yl)-1,3-thiazol-4-yl]-6-chloro-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate is CC(=O)N1CCC(c2nc(C3OCc4c(Cl)ccc(OS(C)(=O)=O)c4CO3)cs2)CC1.
What is the InChIKey of [3-[2-(1-acetylpiperidin-4-yl)-1,3-thiazol-4-yl]-6-chloro-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate?
The InChIKey is COSZXPYPBJYOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O6S2/c1-12(24)23-7-5-13(6-8-23)19-22-17(11-30-19)20-27-9-14-15(10-28-20)18(4-3-16(14)21)29-31(2,25)26/h3-4,11,13,20H,5-10H2,1-2H3.
What are the key properties of [3-[2-(1-acetylpiperidin-4-yl)-1,3-thiazol-4-yl]-6-chloro-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate?
[3-[2-(1-acetylpiperidin-4-yl)-1,3-thiazol-4-yl]-6-chloro-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate has a molecular weight of 487.00 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1-acetylpiperidin-4-yl)-1,3-thiazol-4-yl]-6-chloro-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate is sourced from PubChem (CID 145339683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).