N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(6-fluoroquinolin-8-yl)methanamine

C18H20FN3S — CID 71918548

IUPACN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(6-fluoroquinolin-8-yl)methanamine
SMILESCC(C)(C)c1nc(CNCc2cc(F)cc3cccnc23)cs1
InChIInChI=1S/C18H20FN3S/c1-18(2,3)17-22-15(11-23-17)10-20-9-13-8-14(19)7-12-5-4-6-21-16(12)13/h4-8,11,20H,9-10H2,1-3H3
InChIKeyFNEMQTWKNFXHPS-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.42
Rot. Bonds4

About N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(6-fluoroquinolin-8-yl)methanamine

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(6-fluoroquinolin-8-yl)methanamine (PubChem CID 71918548) has the molecular formula C18H20FN3S and a molecular weight of 329.44 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(6-fluoroquinolin-8-yl)methanamine.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(6-fluoroquinolin-8-yl)methanamine
PubChem CID71918548
Molecular FormulaC18H20FN3S
Molecular Weight329.44 g/mol
Exact Mass329.14
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(6-fluoroquinolin-8-yl)methanamine
SMILESCC(C)(C)c1nc(CNCc2cc(F)cc3cccnc23)cs1
InChIInChI=1S/C18H20FN3S/c1-18(2,3)17-22-15(11-23-17)10-20-9-13-8-14(19)7-12-5-4-6-21-16(12)13/h4-8,11,20H,9-10H2,1-3H3
InChIKeyFNEMQTWKNFXHPS-UHFFFAOYSA-N
XLogP4.42
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(6-fluoroquinolin-8-yl)methanamine?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(6-fluoroquinolin-8-yl)methanamine (CID 71918548) is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(6-fluoroquinolin-8-yl)methanamine.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(6-fluoroquinolin-8-yl)methanamine?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(6-fluoroquinolin-8-yl)methanamine is CC(C)(C)c1nc(CNCc2cc(F)cc3cccnc23)cs1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(6-fluoroquinolin-8-yl)methanamine?
The InChIKey is FNEMQTWKNFXHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3S/c1-18(2,3)17-22-15(11-23-17)10-20-9-13-8-14(19)7-12-5-4-6-21-16(12)13/h4-8,11,20H,9-10H2,1-3H3.
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(6-fluoroquinolin-8-yl)methanamine?
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(6-fluoroquinolin-8-yl)methanamine has a molecular weight of 329.44 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(6-fluoroquinolin-8-yl)methanamine is sourced from PubChem (CID 71918548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).