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

C24H28FN3O4S — CID 87201756

IUPAC2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylic acid
SMILESCCOc1cc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4s3)CC2)cc(OCC)c1F
InChIInChI=1S/C24H28FN3O4S/c1-3-31-19-11-15(12-20(22(19)25)32-4-2)14-28-9-7-17(8-10-28)26-24-27-18-6-5-16(23(29)30)13-21(18)33-24/h5-6,11-13,17H,3-4,7-10,14H2,1-2H3,(H,26,27)(H,29,30)
InChIKeyFQKZCCNNMLZZOG-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.01
Rot. Bonds9

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

2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 87201756) has the molecular formula C24H28FN3O4S and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylic acid
PubChem CID87201756
Molecular FormulaC24H28FN3O4S
Molecular Weight473.57 g/mol
Exact Mass473.18
IUPAC Name2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylic acid
SMILESCCOc1cc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4s3)CC2)cc(OCC)c1F
InChIInChI=1S/C24H28FN3O4S/c1-3-31-19-11-15(12-20(22(19)25)32-4-2)14-28-9-7-17(8-10-28)26-24-27-18-6-5-16(23(29)30)13-21(18)33-24/h5-6,11-13,17H,3-4,7-10,14H2,1-2H3,(H,26,27)(H,29,30)
InChIKeyFQKZCCNNMLZZOG-UHFFFAOYSA-N
XLogP5.01
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylic acid (CID 87201756) is 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylic acid is CCOc1cc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4s3)CC2)cc(OCC)c1F.
What is the InChIKey of 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is FQKZCCNNMLZZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4S/c1-3-31-19-11-15(12-20(22(19)25)32-4-2)14-28-9-7-17(8-10-28)26-24-27-18-6-5-16(23(29)30)13-21(18)33-24/h5-6,11-13,17H,3-4,7-10,14H2,1-2H3,(H,26,27)(H,29,30).
What are the key properties of 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylic acid?
2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 473.57 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 87201756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).