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

C26H31FN6OS — CID 164571728

IUPAC2-[4-[(cyclopropylamino)methyl]-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(CNC4CC4)cc3F)nn12
InChIInChI=1S/C26H31FN6OS/c1-3-32(4-2)13-5-12-28-25(34)18-7-11-22-23(15-18)35-26-30-24(31-33(22)26)20-10-6-17(14-21(20)27)16-29-19-8-9-19/h6-7,10-11,14-15,19,29H,3-5,8-9,12-13,16H2,1-2H3,(H,28,34)
InChIKeyBBXPFJFSZWHMCK-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.46
Rot. Bonds11

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

2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 164571728) has the molecular formula C26H31FN6OS and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide
PubChem CID164571728
Molecular FormulaC26H31FN6OS
Molecular Weight494.64 g/mol
Exact Mass494.23
IUPAC Name2-[4-[(cyclopropylamino)methyl]-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(CNC4CC4)cc3F)nn12
InChIInChI=1S/C26H31FN6OS/c1-3-32(4-2)13-5-12-28-25(34)18-7-11-22-23(15-18)35-26-30-24(31-33(22)26)20-10-6-17(14-21(20)27)16-29-19-8-9-19/h6-7,10-11,14-15,19,29H,3-5,8-9,12-13,16H2,1-2H3,(H,28,34)
InChIKeyBBXPFJFSZWHMCK-UHFFFAOYSA-N
XLogP4.46
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.46
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-[(cyclopropylamino)methyl]-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?
The IUPAC name of 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide (CID 164571728) is 2-[4-[(cyclopropylamino)methyl]-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-[(cyclopropylamino)methyl]-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?
The canonical SMILES for 2-[4-[(cyclopropylamino)methyl]-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(CNC4CC4)cc3F)nn12.
What is the InChIKey of 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?
The InChIKey is BBXPFJFSZWHMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6OS/c1-3-32(4-2)13-5-12-28-25(34)18-7-11-22-23(15-18)35-26-30-24(31-33(22)26)20-10-6-17(14-21(20)27)16-29-19-8-9-19/h6-7,10-11,14-15,19,29H,3-5,8-9,12-13,16H2,1-2H3,(H,28,34).
What are the key properties of 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?
2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 164571728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).