[2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazol-6-yl] ethyl carbonate

C26H32FN3O5S — CID 87201767

IUPAC[2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazol-6-yl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc2nc(NC3CCN(Cc4cc(OCC)c(F)c(OCC)c4)CC3)sc2c1
InChIInChI=1S/C26H32FN3O5S/c1-4-32-21-13-17(14-22(24(21)27)33-5-2)16-30-11-9-18(10-12-30)28-25-29-20-8-7-19(15-23(20)36-25)35-26(31)34-6-3/h7-8,13-15,18H,4-6,9-12,16H2,1-3H3,(H,28,29)
InChIKeyDPULBZOVLUTGGH-UHFFFAOYSA-N
MW517.62 g/mol
LogP5.84
Rot. Bonds10

About [2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazol-6-yl] ethyl carbonate

[2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazol-6-yl] ethyl carbonate (PubChem CID 87201767) has the molecular formula C26H32FN3O5S and a molecular weight of 517.62 g/mol. Its IUPAC name is [2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazol-6-yl] ethyl carbonate.

Molecular Properties

Compound Name[2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazol-6-yl] ethyl carbonate
PubChem CID87201767
Molecular FormulaC26H32FN3O5S
Molecular Weight517.62 g/mol
Exact Mass517.20
IUPAC Name[2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazol-6-yl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc2nc(NC3CCN(Cc4cc(OCC)c(F)c(OCC)c4)CC3)sc2c1
InChIInChI=1S/C26H32FN3O5S/c1-4-32-21-13-17(14-22(24(21)27)33-5-2)16-30-11-9-18(10-12-30)28-25-29-20-8-7-19(15-23(20)36-25)35-26(31)34-6-3/h7-8,13-15,18H,4-6,9-12,16H2,1-3H3,(H,28,29)
InChIKeyDPULBZOVLUTGGH-UHFFFAOYSA-N
XLogP5.84
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
CID 86612185
6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyridine-3-carboxamide
CID 24855392
N-cyclopropyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 78908969
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
CID 24740748
4-[[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenol
CID 87543148
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-methylsulfonylpyridin-2-amine
CID 67400612
methyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 67401247
6-ethoxy-N-(oxan-4-yl)-1,3-benzothiazol-2-amine
CID 79518870
2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide
CID 66912430
N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine
CID 79516069
2-[(1-benzylpiperidin-4-yl)amino]-N-propyl-1,3-benzothiazole-6-carboxamide
CID 117084306
methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate
CID 66912073

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazol-6-yl] ethyl carbonate?
The IUPAC name of [2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazol-6-yl] ethyl carbonate (CID 87201767) is [2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazol-6-yl] ethyl carbonate.
What is the SMILES notation for [2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazol-6-yl] ethyl carbonate?
The canonical SMILES for [2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazol-6-yl] ethyl carbonate is CCOC(=O)Oc1ccc2nc(NC3CCN(Cc4cc(OCC)c(F)c(OCC)c4)CC3)sc2c1.
What is the InChIKey of [2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazol-6-yl] ethyl carbonate?
The InChIKey is DPULBZOVLUTGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O5S/c1-4-32-21-13-17(14-22(24(21)27)33-5-2)16-30-11-9-18(10-12-30)28-25-29-20-8-7-19(15-23(20)36-25)35-26(31)34-6-3/h7-8,13-15,18H,4-6,9-12,16H2,1-3H3,(H,28,29).
What are the key properties of [2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazol-6-yl] ethyl carbonate?
[2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazol-6-yl] ethyl carbonate has a molecular weight of 517.62 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazol-6-yl] ethyl carbonate is sourced from PubChem (CID 87201767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).