N-[[4-(difluoromethoxy)phenyl]-(8-methoxyquinolin-7-yl)methyl]-4-phenyl-1,3-thiazol-2-amine

C27H21F2N3O2S — CID 121279055

IUPACN-[[4-(difluoromethoxy)phenyl]-(8-methoxyquinolin-7-yl)methyl]-4-phenyl-1,3-thiazol-2-amine
SMILESCOc1c(C(Nc2nc(-c3ccccc3)cs2)c2ccc(OC(F)F)cc2)ccc2cccnc12
InChIInChI=1S/C27H21F2N3O2S/c1-33-25-21(14-11-18-8-5-15-30-24(18)25)23(19-9-12-20(13-10-19)34-26(28)29)32-27-31-22(16-35-27)17-6-3-2-4-7-17/h2-16,23,26H,1H3,(H,31,32)
InChIKeyKXYNWERVJYAQMK-UHFFFAOYSA-N
MW489.55 g/mol
LogP7.17
Rot. Bonds8

About N-[[4-(difluoromethoxy)phenyl]-(8-methoxyquinolin-7-yl)methyl]-4-phenyl-1,3-thiazol-2-amine

N-[[4-(difluoromethoxy)phenyl]-(8-methoxyquinolin-7-yl)methyl]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 121279055) has the molecular formula C27H21F2N3O2S and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]-(8-methoxyquinolin-7-yl)methyl]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]-(8-methoxyquinolin-7-yl)methyl]-4-phenyl-1,3-thiazol-2-amine
PubChem CID121279055
Molecular FormulaC27H21F2N3O2S
Molecular Weight489.55 g/mol
Exact Mass489.13
IUPAC NameN-[[4-(difluoromethoxy)phenyl]-(8-methoxyquinolin-7-yl)methyl]-4-phenyl-1,3-thiazol-2-amine
SMILESCOc1c(C(Nc2nc(-c3ccccc3)cs2)c2ccc(OC(F)F)cc2)ccc2cccnc12
InChIInChI=1S/C27H21F2N3O2S/c1-33-25-21(14-11-18-8-5-15-30-24(18)25)23(19-9-12-20(13-10-19)34-26(28)29)32-27-31-22(16-35-27)17-6-3-2-4-7-17/h2-16,23,26H,1H3,(H,31,32)
InChIKeyKXYNWERVJYAQMK-UHFFFAOYSA-N
XLogP7.17
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]-(8-methoxyquinolin-7-yl)methyl]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]-(8-methoxyquinolin-7-yl)methyl]-4-phenyl-1,3-thiazol-2-amine (CID 121279055) is N-[[4-(difluoromethoxy)phenyl]-(8-methoxyquinolin-7-yl)methyl]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]-(8-methoxyquinolin-7-yl)methyl]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]-(8-methoxyquinolin-7-yl)methyl]-4-phenyl-1,3-thiazol-2-amine is COc1c(C(Nc2nc(-c3ccccc3)cs2)c2ccc(OC(F)F)cc2)ccc2cccnc12.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]-(8-methoxyquinolin-7-yl)methyl]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is KXYNWERVJYAQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O2S/c1-33-25-21(14-11-18-8-5-15-30-24(18)25)23(19-9-12-20(13-10-19)34-26(28)29)32-27-31-22(16-35-27)17-6-3-2-4-7-17/h2-16,23,26H,1H3,(H,31,32).
What are the key properties of N-[[4-(difluoromethoxy)phenyl]-(8-methoxyquinolin-7-yl)methyl]-4-phenyl-1,3-thiazol-2-amine?
N-[[4-(difluoromethoxy)phenyl]-(8-methoxyquinolin-7-yl)methyl]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 489.55 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]-(8-methoxyquinolin-7-yl)methyl]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 121279055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).