2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide

C23H27FN6OS — CID 164571882

IUPAC2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(CN)cc3F)nn12
InChIInChI=1S/C23H27FN6OS/c1-3-29(4-2)11-5-10-26-22(31)16-7-9-19-20(13-16)32-23-27-21(28-30(19)23)17-8-6-15(14-25)12-18(17)24/h6-9,12-13H,3-5,10-11,14,25H2,1-2H3,(H,26,31)
InChIKeyVIDGPUFZQMEKPX-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.67
Rot. Bonds9

About 2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide

2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 164571882) has the molecular formula C23H27FN6OS and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide
PubChem CID164571882
Molecular FormulaC23H27FN6OS
Molecular Weight454.58 g/mol
Exact Mass454.20
IUPAC Name2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(CN)cc3F)nn12
InChIInChI=1S/C23H27FN6OS/c1-3-29(4-2)11-5-10-26-22(31)16-7-9-19-20(13-16)32-23-27-21(28-30(19)23)17-8-6-15(14-25)12-18(17)24/h6-9,12-13H,3-5,10-11,14,25H2,1-2H3,(H,26,31)
InChIKeyVIDGPUFZQMEKPX-UHFFFAOYSA-N
XLogP3.67
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?
The IUPAC name of 2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide (CID 164571882) is 2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?
The canonical SMILES for 2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide is CCN(CC)CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(CN)cc3F)nn12.
What is the InChIKey of 2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?
The InChIKey is VIDGPUFZQMEKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6OS/c1-3-29(4-2)11-5-10-26-22(31)16-7-9-19-20(13-16)32-23-27-21(28-30(19)23)17-8-6-15(14-25)12-18(17)24/h6-9,12-13H,3-5,10-11,14,25H2,1-2H3,(H,26,31).
What are the key properties of 2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?
2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 164571882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).