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

C24H28FN3O4S — CID 69107156

IUPAC2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylic acid
SMILESCCOc1cc(CN(c2nc3ccc(C(=O)O)cc3s2)C2CCNCC2)cc(OCC)c1F
InChIInChI=1S/C24H28FN3O4S/c1-3-31-19-11-15(12-20(22(19)25)32-4-2)14-28(17-7-9-26-10-8-17)24-27-18-6-5-16(23(29)30)13-21(18)33-24/h5-6,11-13,17,26H,3-4,7-10,14H2,1-2H3,(H,29,30)
InChIKeyPUWKXALPGGITTP-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.69
Rot. Bonds9

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

2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 69107156) has the molecular formula C24H28FN3O4S and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylic acid
PubChem CID69107156
Molecular FormulaC24H28FN3O4S
Molecular Weight473.57 g/mol
Exact Mass473.18
IUPAC Name2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylic acid
SMILESCCOc1cc(CN(c2nc3ccc(C(=O)O)cc3s2)C2CCNCC2)cc(OCC)c1F
InChIInChI=1S/C24H28FN3O4S/c1-3-31-19-11-15(12-20(22(19)25)32-4-2)14-28(17-7-9-26-10-8-17)24-27-18-6-5-16(23(29)30)13-21(18)33-24/h5-6,11-13,17,26H,3-4,7-10,14H2,1-2H3,(H,29,30)
InChIKeyPUWKXALPGGITTP-UHFFFAOYSA-N
XLogP4.69
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylic acid 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 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylic acid (CID 69107156) is 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylic acid is CCOc1cc(CN(c2nc3ccc(C(=O)O)cc3s2)C2CCNCC2)cc(OCC)c1F.
What is the InChIKey of 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is PUWKXALPGGITTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4S/c1-3-31-19-11-15(12-20(22(19)25)32-4-2)14-28(17-7-9-26-10-8-17)24-27-18-6-5-16(23(29)30)13-21(18)33-24/h5-6,11-13,17,26H,3-4,7-10,14H2,1-2H3,(H,29,30).
What are the key properties of 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylic acid?
2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 473.57 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 69107156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).