5-[3-[1,3-benzothiazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid

C25H19F6N3O3S — CID 58964739

IUPAC5-[3-[1,3-benzothiazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(OCCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2nc3ccccc3s2)c1
InChIInChI=1S/C25H19F6N3O3S/c26-24(27,28)17-7-6-15(19(11-17)25(29,30)31)14-34(23-33-20-4-1-2-5-21(20)38-23)8-3-9-37-18-10-16(22(35)36)12-32-13-18/h1-2,4-7,10-13H,3,8-9,14H2,(H,35,36)
InChIKeyQDYXLQXWHYPPIO-UHFFFAOYSA-N
MW555.50 g/mol
LogP6.90
Rot. Bonds9

About 5-[3-[1,3-benzothiazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid

5-[3-[1,3-benzothiazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid (PubChem CID 58964739) has the molecular formula C25H19F6N3O3S and a molecular weight of 555.50 g/mol. Its IUPAC name is 5-[3-[1,3-benzothiazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-[1,3-benzothiazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid
PubChem CID58964739
Molecular FormulaC25H19F6N3O3S
Molecular Weight555.50 g/mol
Exact Mass555.11
IUPAC Name5-[3-[1,3-benzothiazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(OCCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2nc3ccccc3s2)c1
InChIInChI=1S/C25H19F6N3O3S/c26-24(27,28)17-7-6-15(19(11-17)25(29,30)31)14-34(23-33-20-4-1-2-5-21(20)38-23)8-3-9-37-18-10-16(22(35)36)12-32-13-18/h1-2,4-7,10-13H,3,8-9,14H2,(H,35,36)
InChIKeyQDYXLQXWHYPPIO-UHFFFAOYSA-N
XLogP6.90
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.50
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1,3-benzothiazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid?
The IUPAC name of 5-[3-[1,3-benzothiazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid (CID 58964739) is 5-[3-[1,3-benzothiazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[3-[1,3-benzothiazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[3-[1,3-benzothiazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid is O=C(O)c1cncc(OCCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2nc3ccccc3s2)c1.
What is the InChIKey of 5-[3-[1,3-benzothiazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid?
The InChIKey is QDYXLQXWHYPPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N3O3S/c26-24(27,28)17-7-6-15(19(11-17)25(29,30)31)14-34(23-33-20-4-1-2-5-21(20)38-23)8-3-9-37-18-10-16(22(35)36)12-32-13-18/h1-2,4-7,10-13H,3,8-9,14H2,(H,35,36).
What are the key properties of 5-[3-[1,3-benzothiazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid?
5-[3-[1,3-benzothiazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid has a molecular weight of 555.50 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1,3-benzothiazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 58964739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).