1-[[3-fluoro-4-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

C24H24FN3O3S — CID 57400584

IUPAC1-[[3-fluoro-4-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3nc4ccc(C(=O)N5CCCCC5)cc4s3)c(F)c2)C1
InChIInChI=1S/C24H24FN3O3S/c25-19-10-15(12-27-13-17(14-27)24(30)31)4-6-18(19)22-26-20-7-5-16(11-21(20)32-22)23(29)28-8-2-1-3-9-28/h4-7,10-11,17H,1-3,8-9,12-14H2,(H,30,31)
InChIKeyGTELDWPOSOEFGR-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.24
Rot. Bonds5

About 1-[[3-fluoro-4-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[3-fluoro-4-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 57400584) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-[[3-fluoro-4-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-fluoro-4-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID57400584
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Name1-[[3-fluoro-4-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3nc4ccc(C(=O)N5CCCCC5)cc4s3)c(F)c2)C1
InChIInChI=1S/C24H24FN3O3S/c25-19-10-15(12-27-13-17(14-27)24(30)31)4-6-18(19)22-26-20-7-5-16(11-21(20)32-22)23(29)28-8-2-1-3-9-28/h4-7,10-11,17H,1-3,8-9,12-14H2,(H,30,31)
InChIKeyGTELDWPOSOEFGR-UHFFFAOYSA-N
XLogP4.24
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-fluoro-4-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 57400584) is 1-[[3-fluoro-4-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-fluoro-4-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-fluoro-4-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C(=O)N5CCCCC5)cc4s3)c(F)c2)C1.
What is the InChIKey of 1-[[3-fluoro-4-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is GTELDWPOSOEFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c25-19-10-15(12-27-13-17(14-27)24(30)31)4-6-18(19)22-26-20-7-5-16(11-21(20)32-22)23(29)28-8-2-1-3-9-28/h4-7,10-11,17H,1-3,8-9,12-14H2,(H,30,31).
What are the key properties of 1-[[3-fluoro-4-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-fluoro-4-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 453.54 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 57400584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).