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

C42H55F2N5O6S — CID 69107504

IUPACethyl 2,5-bis[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1cc2sc(N(Cc3cc(OCC)c(F)c(OCC)c3)C3CCNCC3)nc2cc1N(Cc1cc(OCC)c(F)c(OCC)c1)C1CCNCC1
InChIInChI=1S/C42H55F2N5O6S/c1-6-51-34-19-27(20-35(39(34)43)52-7-2)25-48(29-11-15-45-16-12-29)33-24-32-38(23-31(33)41(50)55-10-5)56-42(47-32)49(30-13-17-46-18-14-30)26-28-21-36(53-8-3)40(44)37(22-28)54-9-4/h19-24,29-30,45-46H,6-18,25-26H2,1-5H3
InChIKeyUWHBZPHGWLWOFQ-UHFFFAOYSA-N
MW795.99 g/mol
LogP7.86
Rot. Bonds18

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

ethyl 2,5-bis[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 69107504) has the molecular formula C42H55F2N5O6S and a molecular weight of 795.99 g/mol. Its IUPAC name is ethyl 2,5-bis[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-bis[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID69107504
Molecular FormulaC42H55F2N5O6S
Molecular Weight795.99 g/mol
Exact Mass795.38
IUPAC Nameethyl 2,5-bis[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1cc2sc(N(Cc3cc(OCC)c(F)c(OCC)c3)C3CCNCC3)nc2cc1N(Cc1cc(OCC)c(F)c(OCC)c1)C1CCNCC1
InChIInChI=1S/C42H55F2N5O6S/c1-6-51-34-19-27(20-35(39(34)43)52-7-2)25-48(29-11-15-45-16-12-29)33-24-32-38(23-31(33)41(50)55-10-5)56-42(47-32)49(30-13-17-46-18-14-30)26-28-21-36(53-8-3)40(44)37(22-28)54-9-4/h19-24,29-30,45-46H,6-18,25-26H2,1-5H3
InChIKeyUWHBZPHGWLWOFQ-UHFFFAOYSA-N
XLogP7.86
TPSA106.65 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.99
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Related Compounds

Ethyl 2-[4-[[3-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 165390368
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
Tert-butyl 4-[3-[[3-[[2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carbonyl]amino]-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 25151130
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
2-[1-(2,6-Diethoxy-4'-fluoro-biphenyl-4-ylmethyl)-piperidin-4-ylamino]-benzothiazole-6-carboxylic acid ethyl ester
CID 86612186
2-[[1-[(3,5-Diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 87201756
Ethyl 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylate
CID 87201810

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-bis[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2,5-bis[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate (CID 69107504) is ethyl 2,5-bis[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2,5-bis[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2,5-bis[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1cc2sc(N(Cc3cc(OCC)c(F)c(OCC)c3)C3CCNCC3)nc2cc1N(Cc1cc(OCC)c(F)c(OCC)c1)C1CCNCC1.
What is the InChIKey of ethyl 2,5-bis[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is UWHBZPHGWLWOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55F2N5O6S/c1-6-51-34-19-27(20-35(39(34)43)52-7-2)25-48(29-11-15-45-16-12-29)33-24-32-38(23-31(33)41(50)55-10-5)56-42(47-32)49(30-13-17-46-18-14-30)26-28-21-36(53-8-3)40(44)37(22-28)54-9-4/h19-24,29-30,45-46H,6-18,25-26H2,1-5H3.
What are the key properties of ethyl 2,5-bis[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate?
ethyl 2,5-bis[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 795.99 g/mol, XLogP of 7.86, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-bis[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 69107504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).