N-[(6-fluoroquinolin-2-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-6-amine

C21H18FN3OS — CID 177169558

IUPACN-[(6-fluoroquinolin-2-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-6-amine
SMILESFc1ccc2nc(CN(c3ccc4ncsc4c3)C3CCOC3)ccc2c1
InChIInChI=1S/C21H18FN3OS/c22-15-2-5-19-14(9-15)1-3-16(24-19)11-25(18-7-8-26-12-18)17-4-6-20-21(10-17)27-13-23-20/h1-6,9-10,13,18H,7-8,11-12H2
InChIKeyMJIPMXVNKZLQJU-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.78
Rot. Bonds4

About N-[(6-fluoroquinolin-2-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-6-amine

N-[(6-fluoroquinolin-2-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-6-amine (PubChem CID 177169558) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[(6-fluoroquinolin-2-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[(6-fluoroquinolin-2-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-6-amine
PubChem CID177169558
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC NameN-[(6-fluoroquinolin-2-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-6-amine
SMILESFc1ccc2nc(CN(c3ccc4ncsc4c3)C3CCOC3)ccc2c1
InChIInChI=1S/C21H18FN3OS/c22-15-2-5-19-14(9-15)1-3-16(24-19)11-25(18-7-8-26-12-18)17-4-6-20-21(10-17)27-13-23-20/h1-6,9-10,13,18H,7-8,11-12H2
InChIKeyMJIPMXVNKZLQJU-UHFFFAOYSA-N
XLogP4.78
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoroquinolin-2-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-6-amine?
The IUPAC name of N-[(6-fluoroquinolin-2-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-6-amine (CID 177169558) is N-[(6-fluoroquinolin-2-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[(6-fluoroquinolin-2-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[(6-fluoroquinolin-2-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-6-amine is Fc1ccc2nc(CN(c3ccc4ncsc4c3)C3CCOC3)ccc2c1.
What is the InChIKey of N-[(6-fluoroquinolin-2-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-6-amine?
The InChIKey is MJIPMXVNKZLQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3OS/c22-15-2-5-19-14(9-15)1-3-16(24-19)11-25(18-7-8-26-12-18)17-4-6-20-21(10-17)27-13-23-20/h1-6,9-10,13,18H,7-8,11-12H2.
What are the key properties of N-[(6-fluoroquinolin-2-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-6-amine?
N-[(6-fluoroquinolin-2-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-6-amine has a molecular weight of 379.46 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoroquinolin-2-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 177169558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).