1-[2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one

C25H27F2N5OS — CID 167536288

IUPAC1-[2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one
SMILESNCc1ccc(-c2nc3sc4cc(C(=O)CCCCN5CCC(F)CC5)ccc4n3n2)c(F)c1
InChIInChI=1S/C25H27F2N5OS/c26-18-8-11-31(12-9-18)10-2-1-3-22(33)17-5-7-21-23(14-17)34-25-29-24(30-32(21)25)19-6-4-16(15-28)13-20(19)27/h4-7,13-14,18H,1-3,8-12,15,28H2
InChIKeyAPKAXFHKMCSMAW-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.00
Rot. Bonds8

About 1-[2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one

1-[2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one (PubChem CID 167536288) has the molecular formula C25H27F2N5OS and a molecular weight of 483.59 g/mol. Its IUPAC name is 1-[2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name1-[2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one
PubChem CID167536288
Molecular FormulaC25H27F2N5OS
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Name1-[2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one
SMILESNCc1ccc(-c2nc3sc4cc(C(=O)CCCCN5CCC(F)CC5)ccc4n3n2)c(F)c1
InChIInChI=1S/C25H27F2N5OS/c26-18-8-11-31(12-9-18)10-2-1-3-22(33)17-5-7-21-23(14-17)34-25-29-24(30-32(21)25)19-6-4-16(15-28)13-20(19)27/h4-7,13-14,18H,1-3,8-12,15,28H2
InChIKeyAPKAXFHKMCSMAW-UHFFFAOYSA-N
XLogP5.00
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one with MolForge

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Related Compounds

2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carbaldehyde
CID 167163321
1-[2-(6-fluoro-2,3-dihydro-1H-isoindol-5-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one
CID 167547439
5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-4-[(2S)-piperidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167618550
N-methyl-4-[6-(5-piperidin-1-ylpentanoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]benzamide
CID 167600301
5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-6-[(2S)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167636368
5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167647049
tert-butyl (2R)-2-[3-fluoro-4-[6-[5-(4-fluoropiperidin-1-yl)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 167565834
2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164572030
1-[2-[2,6-dimethyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one
CID 167577105
ethyl 2-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate
CID 164571896
1-[1-(cyclopropylmethylamino)-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one
CID 167665599
1-[2-[4-(aminomethyl)-3-(difluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-piperidin-1-ylpentan-1-one
CID 167606924

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one?
The IUPAC name of 1-[2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one (CID 167536288) is 1-[2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one.
What is the SMILES notation for 1-[2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one?
The canonical SMILES for 1-[2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one is NCc1ccc(-c2nc3sc4cc(C(=O)CCCCN5CCC(F)CC5)ccc4n3n2)c(F)c1.
What is the InChIKey of 1-[2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one?
The InChIKey is APKAXFHKMCSMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5OS/c26-18-8-11-31(12-9-18)10-2-1-3-22(33)17-5-7-21-23(14-17)34-25-29-24(30-32(21)25)19-6-4-16(15-28)13-20(19)27/h4-7,13-14,18H,1-3,8-12,15,28H2.
What are the key properties of 1-[2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one?
1-[2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one has a molecular weight of 483.59 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 167536288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).