1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-methoxy-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine

C24H22F4N4OS — CID 76801224

IUPAC1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-methoxy-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine
SMILESCOCC(c1ccc(C(F)(F)F)cc1)C(N)CNc1ncc(-c2ccc3cnc(F)cc3c2)s1
InChIInChI=1S/C24H22F4N4OS/c1-33-13-19(14-4-6-18(7-5-14)24(26,27)28)20(29)11-31-23-32-12-21(34-23)15-2-3-16-10-30-22(25)9-17(16)8-15/h2-10,12,19-20H,11,13,29H2,1H3,(H,31,32)
InChIKeyLSPOYQTVDNCDIB-UHFFFAOYSA-N
MW490.53 g/mol
LogP5.69
Rot. Bonds8

About 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-methoxy-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine

1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-methoxy-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine (PubChem CID 76801224) has the molecular formula C24H22F4N4OS and a molecular weight of 490.53 g/mol. Its IUPAC name is 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-methoxy-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine.

Molecular Properties

Compound Name1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-methoxy-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine
PubChem CID76801224
Molecular FormulaC24H22F4N4OS
Molecular Weight490.53 g/mol
Exact Mass490.15
IUPAC Name1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-methoxy-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine
SMILESCOCC(c1ccc(C(F)(F)F)cc1)C(N)CNc1ncc(-c2ccc3cnc(F)cc3c2)s1
InChIInChI=1S/C24H22F4N4OS/c1-33-13-19(14-4-6-18(7-5-14)24(26,27)28)20(29)11-31-23-32-12-21(34-23)15-2-3-16-10-30-22(25)9-17(16)8-15/h2-10,12,19-20H,11,13,29H2,1H3,(H,31,32)
InChIKeyLSPOYQTVDNCDIB-UHFFFAOYSA-N
XLogP5.69
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-methoxy-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine?
The IUPAC name of 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-methoxy-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine (CID 76801224) is 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-methoxy-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine.
What is the SMILES notation for 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-methoxy-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine?
The canonical SMILES for 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-methoxy-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine is COCC(c1ccc(C(F)(F)F)cc1)C(N)CNc1ncc(-c2ccc3cnc(F)cc3c2)s1.
What is the InChIKey of 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-methoxy-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine?
The InChIKey is LSPOYQTVDNCDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4OS/c1-33-13-19(14-4-6-18(7-5-14)24(26,27)28)20(29)11-31-23-32-12-21(34-23)15-2-3-16-10-30-22(25)9-17(16)8-15/h2-10,12,19-20H,11,13,29H2,1H3,(H,31,32).
What are the key properties of 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-methoxy-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine?
1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-methoxy-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine has a molecular weight of 490.53 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-methoxy-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine is sourced from PubChem (CID 76801224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).