2-[(2,6-dimethoxyphenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine

C22H20FN5O2S — CID 67386854

IUPAC2-[(2,6-dimethoxyphenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine
SMILESCOc1cccc(OC)c1C/N=C(\N)Nc1nc(-c2ccnc3ccc(F)cc23)cs1
InChIInChI=1S/C22H20FN5O2S/c1-29-19-4-3-5-20(30-2)16(19)11-26-21(24)28-22-27-18(12-31-22)14-8-9-25-17-7-6-13(23)10-15(14)17/h3-10,12H,11H2,1-2H3,(H3,24,26,27,28)
InChIKeyOLRNUFMBQQFCDM-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.44
Rot. Bonds6

About 2-[(2,6-dimethoxyphenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine

2-[(2,6-dimethoxyphenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine (PubChem CID 67386854) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[(2,6-dimethoxyphenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[(2,6-dimethoxyphenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine
PubChem CID67386854
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC Name2-[(2,6-dimethoxyphenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine
SMILESCOc1cccc(OC)c1C/N=C(\N)Nc1nc(-c2ccnc3ccc(F)cc23)cs1
InChIInChI=1S/C22H20FN5O2S/c1-29-19-4-3-5-20(30-2)16(19)11-26-21(24)28-22-27-18(12-31-22)14-8-9-25-17-7-6-13(23)10-15(14)17/h3-10,12H,11H2,1-2H3,(H3,24,26,27,28)
InChIKeyOLRNUFMBQQFCDM-UHFFFAOYSA-N
XLogP4.44
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380543
1-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380484
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide
CID 67386826
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-propan-2-yl-1,3-thiazol-2-yl)guanidine
CID 67387075
1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380445
1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87381012
acetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine
CID 87380709
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-pyrrolidin-2-yl-1,3-thiazol-2-yl)guanidine
CID 67386277
2-[(2,6-dimethoxyphenyl)methyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]guanidine
CID 67532325
N-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide
CID 87380596
but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 161026178
2-[(2,6-dimethoxyphenyl)methyl]-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]guanidine
CID 67386782

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethoxyphenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[(2,6-dimethoxyphenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine (CID 67386854) is 2-[(2,6-dimethoxyphenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[(2,6-dimethoxyphenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[(2,6-dimethoxyphenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine is COc1cccc(OC)c1C/N=C(\N)Nc1nc(-c2ccnc3ccc(F)cc23)cs1.
What is the InChIKey of 2-[(2,6-dimethoxyphenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine?
The InChIKey is OLRNUFMBQQFCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c1-29-19-4-3-5-20(30-2)16(19)11-26-21(24)28-22-27-18(12-31-22)14-8-9-25-17-7-6-13(23)10-15(14)17/h3-10,12H,11H2,1-2H3,(H3,24,26,27,28).
What are the key properties of 2-[(2,6-dimethoxyphenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine?
2-[(2,6-dimethoxyphenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine has a molecular weight of 437.50 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethoxyphenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 67386854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).