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

C26H32FN3O4S — CID 69107421

IUPACethyl 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(N(Cc3cc(OCC)c(F)c(OCC)c3)C3CCNCC3)sc2c1
InChIInChI=1S/C26H32FN3O4S/c1-4-32-21-13-17(14-22(24(21)27)33-5-2)16-30(19-9-11-28-12-10-19)26-29-20-8-7-18(15-23(20)35-26)25(31)34-6-3/h7-8,13-15,19,28H,4-6,9-12,16H2,1-3H3
InChIKeyJUSTXTKEQFUNOL-UHFFFAOYSA-N
MW501.62 g/mol
LogP5.17
Rot. Bonds10

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

ethyl 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 69107421) has the molecular formula C26H32FN3O4S and a molecular weight of 501.62 g/mol. Its IUPAC name is ethyl 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID69107421
Molecular FormulaC26H32FN3O4S
Molecular Weight501.62 g/mol
Exact Mass501.21
IUPAC Nameethyl 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(N(Cc3cc(OCC)c(F)c(OCC)c3)C3CCNCC3)sc2c1
InChIInChI=1S/C26H32FN3O4S/c1-4-32-21-13-17(14-22(24(21)27)33-5-2)16-30(19-9-11-28-12-10-19)26-29-20-8-7-18(15-23(20)35-26)25(31)34-6-3/h7-8,13-15,19,28H,4-6,9-12,16H2,1-3H3
InChIKeyJUSTXTKEQFUNOL-UHFFFAOYSA-N
XLogP5.17
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

US11447480, Example 75
CID 148146186
US11447480, Example 76
CID 148471057
US11447480, Example 56
CID 149141449
US11447480, Example 85
CID 149348759
US11447480, Example 77
CID 151963491
N-[(2-ethoxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 16011389
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 16011659
N-[2-(3,4-diethoxyphenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
CID 16193973
2-(Morpholin-4-YL)-N-[(4-propoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 20886726
US11447480, Example 84
CID 147994282
US11447480, Example 70
CID 155681182
US11447480, Example 72
CID 155681187

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate (CID 69107421) is ethyl 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(N(Cc3cc(OCC)c(F)c(OCC)c3)C3CCNCC3)sc2c1.
What is the InChIKey of ethyl 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is JUSTXTKEQFUNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O4S/c1-4-32-21-13-17(14-22(24(21)27)33-5-2)16-30(19-9-11-28-12-10-19)26-29-20-8-7-18(15-23(20)35-26)25(31)34-6-3/h7-8,13-15,19,28H,4-6,9-12,16H2,1-3H3.
What are the key properties of ethyl 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 501.62 g/mol, XLogP of 5.17, 10 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-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 69107421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).