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

C31H34FN3O4S — CID 86612190

IUPACmethyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(C(=O)OC)ccc4s3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C31H34FN3O4S/c1-4-38-26-16-20(17-27(39-5-2)29(26)21-6-9-23(32)10-7-21)19-35-14-12-24(13-15-35)33-31-34-25-18-22(30(36)37-3)8-11-28(25)40-31/h6-11,16-18,24H,4-5,12-15,19H2,1-3H3,(H,33,34)
InChIKeyCPHQXPNNRBILLA-UHFFFAOYSA-N
MW563.70 g/mol
LogP6.76
Rot. Bonds10

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

methyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate (PubChem CID 86612190) has the molecular formula C31H34FN3O4S and a molecular weight of 563.70 g/mol. Its IUPAC name is methyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate
PubChem CID86612190
Molecular FormulaC31H34FN3O4S
Molecular Weight563.70 g/mol
Exact Mass563.23
IUPAC Namemethyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(C(=O)OC)ccc4s3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C31H34FN3O4S/c1-4-38-26-16-20(17-27(39-5-2)29(26)21-6-9-23(32)10-7-21)19-35-14-12-24(13-15-35)33-31-34-25-18-22(30(36)37-3)8-11-28(25)40-31/h6-11,16-18,24H,4-5,12-15,19H2,1-3H3,(H,33,34)
InChIKeyCPHQXPNNRBILLA-UHFFFAOYSA-N
XLogP6.76
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

7-[4-[(6-Fluoro-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one
CID 122195322
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate?
The IUPAC name of methyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate (CID 86612190) is methyl 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 methyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate is CCOc1cc(CN2CCC(Nc3nc4cc(C(=O)OC)ccc4s3)CC2)cc(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of methyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate?
The InChIKey is CPHQXPNNRBILLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O4S/c1-4-38-26-16-20(17-27(39-5-2)29(26)21-6-9-23(32)10-7-21)19-35-14-12-24(13-15-35)33-31-34-25-18-22(30(36)37-3)8-11-28(25)40-31/h6-11,16-18,24H,4-5,12-15,19H2,1-3H3,(H,33,34).
What are the key properties of methyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate?
methyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate has a molecular weight of 563.70 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate is sourced from PubChem (CID 86612190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).