ethyl 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate

C32H36FN3O4S — CID 69107442

IUPACethyl 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(N(Cc3cc(OCC)c(-c4ccc(F)cc4)c(OCC)c3)C3CCNCC3)sc2c1
InChIInChI=1S/C32H36FN3O4S/c1-4-38-27-17-21(18-28(39-5-2)30(27)22-7-10-24(33)11-8-22)20-36(25-13-15-34-16-14-25)32-35-26-12-9-23(19-29(26)41-32)31(37)40-6-3/h7-12,17-19,25,34H,4-6,13-16,20H2,1-3H3
InChIKeyUKDVNDGNKCZRKL-UHFFFAOYSA-N
MW577.72 g/mol
LogP6.84
Rot. Bonds11

About ethyl 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 69107442) has the molecular formula C32H36FN3O4S and a molecular weight of 577.72 g/mol. Its IUPAC name is ethyl 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID69107442
Molecular FormulaC32H36FN3O4S
Molecular Weight577.72 g/mol
Exact Mass577.24
IUPAC Nameethyl 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(N(Cc3cc(OCC)c(-c4ccc(F)cc4)c(OCC)c3)C3CCNCC3)sc2c1
InChIInChI=1S/C32H36FN3O4S/c1-4-38-27-17-21(18-28(39-5-2)30(27)22-7-10-24(33)11-8-22)20-36(25-13-15-34-16-14-25)32-35-26-12-9-23(19-29(26)41-32)31(37)40-6-3/h7-12,17-19,25,34H,4-6,13-16,20H2,1-3H3
InChIKeyUKDVNDGNKCZRKL-UHFFFAOYSA-N
XLogP6.84
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate (CID 69107442) is ethyl 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(N(Cc3cc(OCC)c(-c4ccc(F)cc4)c(OCC)c3)C3CCNCC3)sc2c1.
What is the InChIKey of ethyl 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is UKDVNDGNKCZRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O4S/c1-4-38-27-17-21(18-28(39-5-2)30(27)22-7-10-24(33)11-8-22)20-36(25-13-15-34-16-14-25)32-35-26-12-9-23(19-29(26)41-32)31(37)40-6-3/h7-12,17-19,25,34H,4-6,13-16,20H2,1-3H3.
What are the key properties of ethyl 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 577.72 g/mol, XLogP of 6.84, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 69107442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).