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

C32H36FN3O4S — CID 87201810

IUPACethyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate
SMILESCCOC(=O)c1ccc2sc(NC3CCN(Cc4cc(OCC)c(-c5ccc(F)cc5)c(OCC)c4)CC3)nc2c1
InChIInChI=1S/C32H36FN3O4S/c1-4-38-27-17-21(18-28(39-5-2)30(27)22-7-10-24(33)11-8-22)20-36-15-13-25(14-16-36)34-32-35-26-19-23(31(37)40-6-3)9-12-29(26)41-32/h7-12,17-19,25H,4-6,13-16,20H2,1-3H3,(H,34,35)
InChIKeyBZMASQMCIPJIPX-UHFFFAOYSA-N
MW577.72 g/mol
LogP7.15
Rot. Bonds11

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

ethyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate (PubChem CID 87201810) has the molecular formula C32H36FN3O4S and a molecular weight of 577.72 g/mol. Its IUPAC name is ethyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate
PubChem CID87201810
Molecular FormulaC32H36FN3O4S
Molecular Weight577.72 g/mol
Exact Mass577.24
IUPAC Nameethyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate
SMILESCCOC(=O)c1ccc2sc(NC3CCN(Cc4cc(OCC)c(-c5ccc(F)cc5)c(OCC)c4)CC3)nc2c1
InChIInChI=1S/C32H36FN3O4S/c1-4-38-27-17-21(18-28(39-5-2)30(27)22-7-10-24(33)11-8-22)20-36-15-13-25(14-16-36)34-32-35-26-19-23(31(37)40-6-3)9-12-29(26)41-32/h7-12,17-19,25H,4-6,13-16,20H2,1-3H3,(H,34,35)
InChIKeyBZMASQMCIPJIPX-UHFFFAOYSA-N
XLogP7.15
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 ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(3,5-Diethoxy-4-fluoro-benzyl)-piperidin-4-ylamino]-benzothiazole-6-carboxylic acid ethyl ester
CID 16062173
2-[[1-[[3,5-Diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 16063212
2-[[1-[[3,5-Diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylic acid
CID 16063334
Methyl 3'-fluoro-4'-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methoxybiphenyl-4-carboxylate
CID 59385246
butyl N-({4'-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methoxybiphenyl-4-yl}carbonyl)-L-valinate
CID 59385303
Methyl 4'-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methoxybiphenyl-4-carboxylate
CID 59385329
Butyl 4'-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methoxybiphenyl-4-carboxylate
CID 59385335
2-[[3,5-Diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylic acid
CID 69107022
2-[(3,5-Diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylic acid
CID 69107156
Methyl 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-5-carboxylate
CID 69107229
Ethyl 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate
CID 69107421
Ethyl 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate
CID 69107442

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate (CID 87201810) is ethyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate is CCOC(=O)c1ccc2sc(NC3CCN(Cc4cc(OCC)c(-c5ccc(F)cc5)c(OCC)c4)CC3)nc2c1.
What is the InChIKey of ethyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate?
The InChIKey is BZMASQMCIPJIPX-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)20-36-15-13-25(14-16-36)34-32-35-26-19-23(31(37)40-6-3)9-12-29(26)41-32/h7-12,17-19,25H,4-6,13-16,20H2,1-3H3,(H,34,35).
What are the key properties of ethyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate?
ethyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate has a molecular weight of 577.72 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate is sourced from PubChem (CID 87201810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).