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

C24H26F2N6OS — CID 164571787

IUPAC2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide
SMILESNCc1ccc(-c2nc3sc4cc(C(=O)NCCCN5CCC(F)CC5)ccc4n3n2)c(F)c1
InChIInChI=1S/C24H26F2N6OS/c25-17-6-10-31(11-7-17)9-1-8-28-23(33)16-3-5-20-21(13-16)34-24-29-22(30-32(20)24)18-4-2-15(14-27)12-19(18)26/h2-5,12-13,17H,1,6-11,14,27H2,(H,28,33)
InChIKeyMWEMQJAHDYWABZ-UHFFFAOYSA-N
MW484.58 g/mol
LogP3.76
Rot. Bonds7

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

2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 164571787) has the molecular formula C24H26F2N6OS and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide
PubChem CID164571787
Molecular FormulaC24H26F2N6OS
Molecular Weight484.58 g/mol
Exact Mass484.19
IUPAC Name2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide
SMILESNCc1ccc(-c2nc3sc4cc(C(=O)NCCCN5CCC(F)CC5)ccc4n3n2)c(F)c1
InChIInChI=1S/C24H26F2N6OS/c25-17-6-10-31(11-7-17)9-1-8-28-23(33)16-3-5-20-21(13-16)34-24-29-22(30-32(20)24)18-4-2-15(14-27)12-19(18)26/h2-5,12-13,17H,1,6-11,14,27H2,(H,28,33)
InChIKeyMWEMQJAHDYWABZ-UHFFFAOYSA-N
XLogP3.76
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.76
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-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?
The IUPAC name of 2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide (CID 164571787) is 2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)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-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?
The canonical SMILES for 2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide is NCc1ccc(-c2nc3sc4cc(C(=O)NCCCN5CCC(F)CC5)ccc4n3n2)c(F)c1.
What is the InChIKey of 2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?
The InChIKey is MWEMQJAHDYWABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6OS/c25-17-6-10-31(11-7-17)9-1-8-28-23(33)16-3-5-20-21(13-16)34-24-29-22(30-32(20)24)18-4-2-15(14-27)12-19(18)26/h2-5,12-13,17H,1,6-11,14,27H2,(H,28,33).
What are the key properties of 2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?
2-[4-(aminomethyl)-2-fluorophenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 3.76, 7 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-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 164571787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).