2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidine

C27H33FN6OS — CID 164571932

IUPAC2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidine
SMILESC1CCNC1.O=C(NCCCN1CCCCC1)c1ccc2c(c1)sc1nc(-c3ccccc3F)nn12
InChIInChI=1S/C23H24FN5OS.C4H9N/c24-18-8-3-2-7-17(18)21-26-23-29(27-21)19-10-9-16(15-20(19)31-23)22(30)25-11-6-14-28-12-4-1-5-13-28;1-2-4-5-3-1/h2-3,7-10,15H,1,4-6,11-14H2,(H,25,30);5H,1-4H2
InChIKeyCYNYDYIZUGSFHH-UHFFFAOYSA-N
MW508.67 g/mol
LogP4.73
Rot. Bonds6

About 2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidine

2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidine (PubChem CID 164571932) has the molecular formula C27H33FN6OS and a molecular weight of 508.67 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidine.

Molecular Properties

Compound Name2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidine
PubChem CID164571932
Molecular FormulaC27H33FN6OS
Molecular Weight508.67 g/mol
Exact Mass508.24
IUPAC Name2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidine
SMILESC1CCNC1.O=C(NCCCN1CCCCC1)c1ccc2c(c1)sc1nc(-c3ccccc3F)nn12
InChIInChI=1S/C23H24FN5OS.C4H9N/c24-18-8-3-2-7-17(18)21-26-23-29(27-21)19-10-9-16(15-20(19)31-23)22(30)25-11-6-14-28-12-4-1-5-13-28;1-2-4-5-3-1/h2-3,7-10,15H,1,4-6,11-14H2,(H,25,30);5H,1-4H2
InChIKeyCYNYDYIZUGSFHH-UHFFFAOYSA-N
XLogP4.73
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 54.73
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-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571912
2-(2-fluorophenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidin-2-one
CID 170717638
tert-butyl N-cyclopropyl-N-[[4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;molecular hydrogen
CID 164571905
N-(3-piperidin-1-ylpropyl)-2-pyridin-4-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571983
N-methyl-4-[6-(5-piperidin-1-ylpentanoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]benzamide
CID 167600301
2-(3-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571699
9-oxo-N-(3-piperidin-1-ylpropyl)fluorene-2-carboxamide
CID 25467153
2-(2-fluoro-4-piperidin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride
CID 170717371
4-amino-3-fluoro-N-(3-piperidin-1-ylpropyl)benzamide
CID 62682209
2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164572030
N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-1-propylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170717061
3-(2-fluorophenyl)-1-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 20857586

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidine?
The IUPAC name of 2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidine (CID 164571932) is 2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidine.
What is the SMILES notation for 2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidine?
The canonical SMILES for 2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidine is C1CCNC1.O=C(NCCCN1CCCCC1)c1ccc2c(c1)sc1nc(-c3ccccc3F)nn12.
What is the InChIKey of 2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidine?
The InChIKey is CYNYDYIZUGSFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5OS.C4H9N/c24-18-8-3-2-7-17(18)21-26-23-29(27-21)19-10-9-16(15-20(19)31-23)22(30)25-11-6-14-28-12-4-1-5-13-28;1-2-4-5-3-1/h2-3,7-10,15H,1,4-6,11-14H2,(H,25,30);5H,1-4H2.
What are the key properties of 2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidine?
2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidine has a molecular weight of 508.67 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidine is sourced from PubChem (CID 164571932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).