2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide

C25H27FN6O2S — CID 164571945

IUPAC2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide
SMILESCNC(=O)c1ccc(-c2nc3sc4cc(C(=O)NCCCN5CCCCC5)ccc4n3n2)c(F)c1
InChIInChI=1S/C25H27FN6O2S/c1-27-23(33)16-6-8-18(19(26)14-16)22-29-25-32(30-22)20-9-7-17(15-21(20)35-25)24(34)28-10-5-13-31-11-3-2-4-12-31/h6-9,14-15H,2-5,10-13H2,1H3,(H,27,33)(H,28,34)
InChIKeyQKLBAJTZTZOBMR-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.72
Rot. Bonds7

About 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide

2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 164571945) has the molecular formula C25H27FN6O2S and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide
PubChem CID164571945
Molecular FormulaC25H27FN6O2S
Molecular Weight494.60 g/mol
Exact Mass494.19
IUPAC Name2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide
SMILESCNC(=O)c1ccc(-c2nc3sc4cc(C(=O)NCCCN5CCCCC5)ccc4n3n2)c(F)c1
InChIInChI=1S/C25H27FN6O2S/c1-27-23(33)16-6-8-18(19(26)14-16)22-29-25-32(30-22)20-9-7-17(15-21(20)35-25)24(34)28-10-5-13-31-11-3-2-4-12-31/h6-9,14-15H,2-5,10-13H2,1H3,(H,27,33)(H,28,34)
InChIKeyQKLBAJTZTZOBMR-UHFFFAOYSA-N
XLogP3.72
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018309
2-(4-fluorophenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018313
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018572
N-[2-(4-allyl-5-{[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-fluorobenzamide
CID 2232196
N-{3-[Benzyl(butyl)amino]propyl}-2-(morpholin-4-YL)-1,3-benzothiazole-6-carboxamide
CID 9550579
N-[3-(Dibutylamino)propyl]-2-(piperidin-1-YL)-1,3-benzothiazole-6-carboxamide
CID 16011425
N-{3-[Butyl(methyl)amino]propyl}-2-(piperidin-1-YL)-1,3-benzothiazole-6-carboxamide
CID 16011427
N-(2-Phenylethyl)-2-(piperidin-1-YL)-1,3-benzothiazole-6-carboxamide
CID 16011602
N-[(4-Fluorophenyl)methyl]-2-(piperidin-1-YL)-1,3-benzothiazole-6-carboxamide
CID 16011621
N-{3-[4-(2-Fluorophenyl)piperazin-1-YL]propyl}-2-(piperidin-1-YL)-1,3-benzothiazole-6-carboxamide
CID 16011625
N-benzyl-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 16011631
N-[2-(4-methylphenyl)ethyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 16011655

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?
The IUPAC name of 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide (CID 164571945) is 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?
The canonical SMILES for 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide is CNC(=O)c1ccc(-c2nc3sc4cc(C(=O)NCCCN5CCCCC5)ccc4n3n2)c(F)c1.
What is the InChIKey of 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?
The InChIKey is QKLBAJTZTZOBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2S/c1-27-23(33)16-6-8-18(19(26)14-16)22-29-25-32(30-22)20-9-7-17(15-21(20)35-25)24(34)28-10-5-13-31-11-3-2-4-12-31/h6-9,14-15H,2-5,10-13H2,1H3,(H,27,33)(H,28,34).
What are the key properties of 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?
2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 494.60 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 164571945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).