(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)butan-2-amine

C23H22FN3S — CID 58488220

IUPAC(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)butan-2-amine
SMILESCc1ccc(C[C@H](N)CCc2ncc(-c3ccc4cnc(F)cc4c3)s2)cc1
InChIInChI=1S/C23H22FN3S/c1-15-2-4-16(5-3-15)10-20(25)8-9-23-27-14-21(28-23)17-6-7-18-13-26-22(24)12-19(18)11-17/h2-7,11-14,20H,8-10,25H2,1H3/t20-/m1/s1
InChIKeyQIBMWDJMBRSVIH-HXUWFJFHSA-N
MW391.52 g/mol
LogP5.31
Rot. Bonds6

About (2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)butan-2-amine

(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)butan-2-amine (PubChem CID 58488220) has the molecular formula C23H22FN3S and a molecular weight of 391.52 g/mol. Its IUPAC name is (2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)butan-2-amine.

Molecular Properties

Compound Name(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)butan-2-amine
PubChem CID58488220
Molecular FormulaC23H22FN3S
Molecular Weight391.52 g/mol
Exact Mass391.15
IUPAC Name(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)butan-2-amine
SMILESCc1ccc(C[C@H](N)CCc2ncc(-c3ccc4cnc(F)cc4c3)s2)cc1
InChIInChI=1S/C23H22FN3S/c1-15-2-4-16(5-3-15)10-20(25)8-9-23-27-14-21(28-23)17-6-7-18-13-26-22(24)12-19(18)11-17/h2-7,11-14,20H,8-10,25H2,1H3/t20-/m1/s1
InChIKeyQIBMWDJMBRSVIH-HXUWFJFHSA-N
XLogP5.31
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)butan-2-amine?
The IUPAC name of (2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)butan-2-amine (CID 58488220) is (2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)butan-2-amine.
What is the SMILES notation for (2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)butan-2-amine?
The canonical SMILES for (2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)butan-2-amine is Cc1ccc(C[C@H](N)CCc2ncc(-c3ccc4cnc(F)cc4c3)s2)cc1.
What is the InChIKey of (2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)butan-2-amine?
The InChIKey is QIBMWDJMBRSVIH-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22FN3S/c1-15-2-4-16(5-3-15)10-20(25)8-9-23-27-14-21(28-23)17-6-7-18-13-26-22(24)12-19(18)11-17/h2-7,11-14,20H,8-10,25H2,1H3/t20-/m1/s1.
What are the key properties of (2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)butan-2-amine?
(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)butan-2-amine has a molecular weight of 391.52 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)butan-2-amine is sourced from PubChem (CID 58488220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).