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

C54H63F2N5O6S — CID 87696722

IUPACethyl 2,5-bis[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1cc2sc(N(Cc3cc(OCC)c(-c4ccc(F)cc4)c(OCC)c3)C3CCNCC3)nc2cc1N(Cc1cc(OCC)c(-c2ccc(F)cc2)c(OCC)c1)C1CCNCC1
InChIInChI=1S/C54H63F2N5O6S/c1-6-63-46-27-35(28-47(64-7-2)51(46)37-11-15-39(55)16-12-37)33-60(41-19-23-57-24-20-41)45-32-44-50(31-43(45)53(62)67-10-5)68-54(59-44)61(42-21-25-58-26-22-42)34-36-29-48(65-8-3)52(49(30-36)66-9-4)38-13-17-40(56)18-14-38/h11-18,27-32,41-42,57-58H,6-10,19-26,33-34H2,1-5H3
InChIKeyNBUPNLLEYHKQGD-UHFFFAOYSA-N
MW948.19 g/mol
LogP11.20
Rot. Bonds20

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

ethyl 2,5-bis[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 87696722) has the molecular formula C54H63F2N5O6S and a molecular weight of 948.19 g/mol. Its IUPAC name is ethyl 2,5-bis[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-bis[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID87696722
Molecular FormulaC54H63F2N5O6S
Molecular Weight948.19 g/mol
Exact Mass947.45
IUPAC Nameethyl 2,5-bis[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1cc2sc(N(Cc3cc(OCC)c(-c4ccc(F)cc4)c(OCC)c3)C3CCNCC3)nc2cc1N(Cc1cc(OCC)c(-c2ccc(F)cc2)c(OCC)c1)C1CCNCC1
InChIInChI=1S/C54H63F2N5O6S/c1-6-63-46-27-35(28-47(64-7-2)51(46)37-11-15-39(55)16-12-37)33-60(41-19-23-57-24-20-41)45-32-44-50(31-43(45)53(62)67-10-5)68-54(59-44)61(42-21-25-58-26-22-42)34-36-29-48(65-8-3)52(49(30-36)66-9-4)38-13-17-40(56)18-14-38/h11-18,27-32,41-42,57-58H,6-10,19-26,33-34H2,1-5H3
InChIKeyNBUPNLLEYHKQGD-UHFFFAOYSA-N
XLogP11.20
TPSA106.65 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.19
LogP ≤ 511.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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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
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-[[3,5-Diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-5-carboxylic acid
CID 69107498
Ethyl 2,5-bis[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate
CID 69107504
2-[1-(2,6-Diethoxy-4'-fluoro-biphenyl-4-ylmethyl)-piperidin-4-ylamino]-benzothiazole-6-carboxylic acid ethyl ester
CID 86612186
2-[1-(2,6-Diethoxy-4'-fluoro-biphenyl-4-ylmethyl)-piperidin-4-ylamino]-benzothiazole-5-carboxylic acid methyl ester
CID 86612190

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-bis[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2,5-bis[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate (CID 87696722) is ethyl 2,5-bis[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2,5-bis[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2,5-bis[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1cc2sc(N(Cc3cc(OCC)c(-c4ccc(F)cc4)c(OCC)c3)C3CCNCC3)nc2cc1N(Cc1cc(OCC)c(-c2ccc(F)cc2)c(OCC)c1)C1CCNCC1.
What is the InChIKey of ethyl 2,5-bis[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is NBUPNLLEYHKQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H63F2N5O6S/c1-6-63-46-27-35(28-47(64-7-2)51(46)37-11-15-39(55)16-12-37)33-60(41-19-23-57-24-20-41)45-32-44-50(31-43(45)53(62)67-10-5)68-54(59-44)61(42-21-25-58-26-22-42)34-36-29-48(65-8-3)52(49(30-36)66-9-4)38-13-17-40(56)18-14-38/h11-18,27-32,41-42,57-58H,6-10,19-26,33-34H2,1-5H3.
What are the key properties of ethyl 2,5-bis[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate?
ethyl 2,5-bis[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 948.19 g/mol, XLogP of 11.20, 20 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-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 87696722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).