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

C19H23N3O6S2 — CID 145339684

IUPAC[3-[2-(1-carbamoylpiperidin-4-yl)-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc2c1COC(c1csc(C3CCN(C(N)=O)CC3)n1)OC2
InChIInChI=1S/C19H23N3O6S2/c1-30(24,25)28-16-4-2-3-13-9-26-18(27-10-14(13)16)15-11-29-17(21-15)12-5-7-22(8-6-12)19(20)23/h2-4,11-12,18H,5-10H2,1H3,(H2,20,23)
InChIKeyLQYAICRXUCGTAD-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.49
Rot. Bonds4

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

[3-[2-(1-carbamoylpiperidin-4-yl)-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate (PubChem CID 145339684) has the molecular formula C19H23N3O6S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is [3-[2-(1-carbamoylpiperidin-4-yl)-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate.

Molecular Properties

Compound Name[3-[2-(1-carbamoylpiperidin-4-yl)-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate
PubChem CID145339684
Molecular FormulaC19H23N3O6S2
Molecular Weight453.54 g/mol
Exact Mass453.10
IUPAC Name[3-[2-(1-carbamoylpiperidin-4-yl)-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc2c1COC(c1csc(C3CCN(C(N)=O)CC3)n1)OC2
InChIInChI=1S/C19H23N3O6S2/c1-30(24,25)28-16-4-2-3-13-9-26-18(27-10-14(13)16)15-11-29-17(21-15)12-5-7-22(8-6-12)19(20)23/h2-4,11-12,18H,5-10H2,1H3,(H2,20,23)
InChIKeyLQYAICRXUCGTAD-UHFFFAOYSA-N
XLogP2.49
TPSA121.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.49
H-Bond Donors ≤ 51
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-acetylpiperidin-4-yl)-1,3-thiazol-4-yl]-6-chloro-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate
CID 145339683
[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
[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-(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-[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-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
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-[4-chloro-3-[2-[1-[2-[3-(trifluoromethyl)pyrazin-2-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate
CID 164884123
[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
[3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyrazin-2-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate
CID 156739066
[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 3786153

Frequently Asked Questions

What is the IUPAC name of [3-[2-(1-carbamoylpiperidin-4-yl)-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate?
The IUPAC name of [3-[2-(1-carbamoylpiperidin-4-yl)-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate (CID 145339684) is [3-[2-(1-carbamoylpiperidin-4-yl)-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate.
What is the SMILES notation for [3-[2-(1-carbamoylpiperidin-4-yl)-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate?
The canonical SMILES for [3-[2-(1-carbamoylpiperidin-4-yl)-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate is CS(=O)(=O)Oc1cccc2c1COC(c1csc(C3CCN(C(N)=O)CC3)n1)OC2.
What is the InChIKey of [3-[2-(1-carbamoylpiperidin-4-yl)-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate?
The InChIKey is LQYAICRXUCGTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S2/c1-30(24,25)28-16-4-2-3-13-9-26-18(27-10-14(13)16)15-11-29-17(21-15)12-5-7-22(8-6-12)19(20)23/h2-4,11-12,18H,5-10H2,1H3,(H2,20,23).
What are the key properties of [3-[2-(1-carbamoylpiperidin-4-yl)-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate?
[3-[2-(1-carbamoylpiperidin-4-yl)-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate has a molecular weight of 453.54 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1-carbamoylpiperidin-4-yl)-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate is sourced from PubChem (CID 145339684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).